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http://michem.disat.unimib.it/chm/Help/edragon/ List of constitutional descriptors (block 1) MW molecular weight AMW average molecular weight Sv sum of atomic van der Waals volumes (scaled on Carbon atom) Se sum of atomic Sanderson electronegativities (scaled on Carbon atom) Sp sum of atomic polarizabilities (scaled on Carbon atom) Ss sum of Kier-Hall electrotopological states Mv mean atomic van der Waals volume (scaled on Carbon atom) Me mean atomic Sanderson electronegativity (scaled on Carbon atom) Mp mean atomic polarizability (scaled on Carbon atom) Ms mean electrotopological state nAT number of atoms nSK number of non-H atoms nBT number of bonds nBO number of non-H bonds nBM number of multiple bonds SCBO sum of conventional bond orders (H-depleted) ARR aromatic ratio nCIC number of rings nCIR number of circuits RBN number of rotatable bonds RBF rotatable bond fraction nDB number of double bonds nTB number of triple bonds nAB number of aromatic bonds nH number of Hydrogen atoms nC number of Carbon atoms nN number of Nitrogen atoms nO number of Oxygen atoms nP number of Phosphorous atoms nS number of Sulfur atoms nF number of Fluorine atoms nCL number of Chlorine atoms nBR number of Bromine atoms nI number of Iodine atoms nB number of Boron atoms nHM number of heavy atoms nX number of halogen atoms nR03 number of 3-membered rings nR04 number of 4-membered rings nR05 number of 5-membered rings nR06 number of 6-membered rings nR07 number of 7-membered rings nR08 number of 8-membered rings nR09 number of 9-membered rings nR10 number of 10-membered rings nR11 number of 11-membered rings nR12 number of 12-membered rings nBnz number of benzene-like rings Todeschini, R. & Consonni, V. (2000). Handbook of Molecular Descriptors. Wiley-VCH, Weinheim (Germany) List of topological descriptors (block 2) ZM1 first Zagreb index M1 ZM1V first Zagreb index by valence vertex degrees ZM2 second Zagreb index M2 ZM2V second Zagreb index by valence vertex degrees Qindex Quadratic index SNar Narumi simple topological index (log) HNar Narumi harmonic topological index GNar Narumi geometric topological index Xt Total structure connectivity index Dz Pogliani index Ram ramification index Pol polarity number LPRS log of product of row sums (PRS) VDA average vertex distance degree MSD mean square distance index (Balaban) SMTI Schultz Molecular Topological Index (MTI) SMTIV Schultz MTI by valence vertex degrees GMTI Gutman Molecular Topological Index GMTIV Gutman MTI by valence vertex degrees Xu Xu index SPI superpendentic index W Wiener W index WA mean Wiener index Har Harary H index Har2 square reciprocal distance sum index QW quasi-Wiener index (Kirchhoff number) TI1 first Mohar index TI1 TI2 second Mohar index TI2 STN spanning tree number (log) HyDp hyper-distance-path index RHyDp reciprocal hyper-distance-path index w detour index ww hyper-detour index Rww reciprocal hyper-detour index D/D distance/detour index Wap all-path Wiener index WhetZ Wiener-type index from Z weighted distance matrix (Barysz matrix) Whetm Wiener-type index from mass weighted distance matrix Whetv Wiener-type index from van der Waals weighted distance matrix Whete Wiener-type index from electronegativity weighted distance matrix Whetp Wiener-type index from polarizability weighted distance matrix J Balaban distance connectivity index JhetZ Balaban-type index from Z weighted distance matrix (Barysz matrix) Jhetm Balaban-type index from mass weighted distance matrix Jhetv Balaban-type index from van der Waals weighted distance matrix Jhete Balaban-type index from electronegativity weighted distance matrix Jhetp Balaban-type index from polarizability weighted distance matrix MAXDN maximal electrotopological negative variation MAXDP maximal electrotopological positive variation DELS molecular electrotopological variation TIE E-state topological parameter S0K Kier symmetry index S1K 1-path Kier alpha-modified shape index S2K 2-path Kier alpha-modified shape index S3K 3-path Kier alpha-modified shape index PHI Kier flexibility index BLI Kier benzene-likeliness index PW2 path/walk 2 - Randic shape index PW3 path/walk 3 - Randic shape index PW4 path/walk 4 - Randic shape index PW5 path/walk 5 - Randic shape index PJI2 2D Petitjean shape index CSI eccentric connectivity index ECC eccentricity AECC average eccentricity DECC eccentric MDDD mean distance degree deviation UNIP CENT VAR BAC Lop ICR D/Dr03 D/Dr04 D/Dr05 D/Dr06 D/Dr07 D/Dr08 D/Dr09 D/Dr10 D/Dr11 D/Dr12 T(N..N) T(N..O) T(N..S) T(N..P) T(N..F) T(N..Cl) T(N..Br) T(N..I) T(O..O) T(O..S) T(O..P) T(O..F) T(O..Cl) T(O..Br) T(O..I) T(S..S) T(S..P) T(S..F) T(S..Cl) T(S..Br) T(S..I) T(P..P) T(P..F) T(P..Cl) T(P..Br) T(P..I) T(F..F) T(F..Cl) T(F..Br) T(F..I) T(Cl..Cl) T(Cl..Br) T(Cl..I) T(Br..Br) T(Br..I) T(I..I) unipolarity centralization variation Balaban centric index Lopping centric index radial centric information index distance/detour ring index of order 3 distance/detour ring index of order 4 distance/detour ring index of order 5 distance/detour ring index of order 6 distance/detour ring index of order 7 distance/detour ring index of order 8 distance/detour ring index of order 9 distance/detour ring index of order 10 distance/detour ring index of order 11 distance/detour ring index of order 12 sum of topological distances between N..N sum of topological distances between N..O sum of topological distances between N..S sum of topological distances between N..P sum of topological distances between N..F sum of topological distances between N..Cl sum of topological distances between N..Br sum of topological distances between N..I sum of topological distances between O..O sum of topological distances between O..S sum of topological distances between O..P sum of topological distances between O..F sum of topological distances between O..Cl sum of topological distances between O..Br sum of topological distances between O..I sum of topological distances between S..S sum of topological distances between S..P sum of topological distances between S..F sum of topological distances between S..Cl sum of topological distances between S..Br sum of topological distances between S..I sum of topological distances between P..P sum of topological distances between P..F sum of topological distances between P..Cl sum of topological distances between P..Br sum of topological distances between P..I sum of topological distances between F..F sum of topological distances between F..Cl sum of topological distances between F..Br sum of topological distances between F..I sum of topological distances between Cl..Cl sum of topological distances between Cl..Br sum of topological distances between Cl..I sum of topological distances between Br..Br sum of topological distances between Br..I sum of topological distances between I..I Various topological descriptors Zagreb indices BAC, Lop, Qindex SNar, HNar, GNar Xt Dz Ram Pol LPRS MSD Bonchev, D. & Rouvray, D.H. Eds. (1991). Chemical Graph Theory. Gordon&Breach, NewYork (NY) Trinajstic, N. (1992). Chemical Graph Theory. CRC Press, Boca Raton (FL) Devillers, J. & Balaban, A.T. Eds. (2000). Topological Indices and Related Descriptors in QSAR and Drug Design. Gordon&Breach, Amsterdam Gutman, I., Ruscic, B., Trinajstic, N. & Wilcox Jr, C.F. (1975). J.Chem.Phys., 62, 3399-3405 Balaban, A.T. (1979). Theor.Chim.Acta, 53, 355-375 Narumi, H. (1987). MATCH (Comm.Math.Comp.Chem.), 22, 195-207 Needham, D.E., Wei, I.C. & Seybold, P.G. (1988). J.Am.Chem.Soc., 110, 4186-4194 Pogliani, L. (1996). J.Phys.Chem., 100, 18065-18077 Araujo, O. & De La Pe�a, J.A. (1998). J.Chem.Inf.Comput.Sci., 38, 827-831 Platt, J.R. (1947). J.Chem.Phys., 15, 419-420 Schultz, H.P., Schultz, E.B. & Schultz, T.P. (1992). J.Chem.Inf.Comput.Sci., 32, 69-72 Balaban, A.T. (1983). Pure & Appl.Chem., 55, 199-206 SMTI GMTI Xu SPI W Har, Har2, RDCHI, RDSQ QW T1, T2, STN HyDp, ww w Har, RHyDp, Rww D/D, D/D ring indices Wap J WhetZ, JhetZ S0K S1K, S2K, S3K PHI BLI PW2, PW3, PW4, PW5 PJI2 CSI VDA, TECC, AECC, DECC, MDDD, UNIP, CENT, VAR VDA, TECC, AECC, DECC, MDDD, UNIP, CENT VAR TIE MAXDN, MAXDP, DELS Schultz, H.P. (1989). J.Chem.Inf.Comput.Sci., 29, 227-228 Gutman, I. (1994). J.Chem.Inf.Comput.Sci., 34, 1087-1089 Ren, B. (1999). J.Chem.Inf.Comput.Sci., 39, 139-143 Gupta, S., Singh, M. & Madan, A.K. (1999). J.Chem.Inf.Comput.Sci., 39, 272-277 Wiener, H. (1947). J.Am.Chem.Soc., 69, 17-20 Ivanciuc, O., Balaban, T.-S. & Balaban, A.T. (1993). J.Math.Chem., 12, 309-318 Mohar, B., Babic, D. & Trinajstic, N. (1993). J.Chem.Inf.Comput.Sci., 33, 153-154 Mohar, B. (1989). MATH/CHEM/COMP 1988 (Graovac, A., ed.), Elsevier, Amsterdam (The Netherlands) Diudea, M.V. (1996). J.Chem.Inf.Comput.Sci., 36, 535-540 Amic, D. & Trinajstic, N. (1995). Croat.Chem.Acta, 68, 53-62 Diudea, M.V. (1997). J.Chem.Inf.Comput.Sci., 37, 292-299 Randic, M. (1997). J.Chem.Inf.Comput.Sci., 37, 1063-1071 Lukovits, I. (1998). J.Chem.Inf.Comput.Sci., 38, 125-129 Balaban, A.T. (1982). Chem.Phys.Lett., 89, 399-404 Barysz, M., Jashari, G., Lall, R.S., Srivastava, A.K. & Trinajstic, N. (1983). Chemical Applications of Topology and Graph Theory (King,R.B., ed.), Elsevier, Amsterdam, pp. 222-230 Kier, L.B. (1987). Quant.Struct.-Act.Relat., 6, 8-12 Kier, L.B. (1985). Quant.Struct.-Act.Relat., 4, 109-116 Kier, L.B. (1989). Quant.Struct.-Act.Relat., 8, 221-224 Kier, L.B. & Hall, L.H. (1986). Molecular Connectivity in Structure-Activity Analysis. RSP-Wiley, Chichester (UK) Randic, M. (2001). J.Chem.Inf.Comput.Sci., 41, 607-613 Petitjean, M. (1992). J.Chem.Inf.Comput.Sci., 32, 331-337 Sharma, V., Goswami, R. & Madan, A.K. (1997). J.Chem.Inf.Comput.Sci., 37, 273-282 E.V.Kostantinova (1997). J.Chem.Inf.Comp.Sci., 36, 54-57 Skorobogatov, V.A. and Dobrynin, A.A. (1988). MATCH (Comm.Math.Comp.Chem.), 23, 105-151 Entiger, R.C., Jackson, D.E. and Snyder, D.A. (1976). Czech.Math.J., 26, 283-296 Voelkel, A. (1994). Computers Chem., 18, 1-4 Gramatica, P., Corradi, M., Consonni, V. (2000). Chemosphere, 41, 763-777 List of walk and path counts (block 3) MWC01 molecular walk count of order 01 (number of non-H bonds, nBO) MWC02 molecular walk count of order 02 MWC03 molecular walk count of order 03 MWC04 molecular walk count of order 04 MWC05 molecular walk count of order 05 MWC06 molecular walk count of order 06 MWC07 molecular walk count of order 07 MWC08 molecular walk count of order 08 MWC09 molecular walk count of order 09 MWC10 molecular walk count of order 10 TWC total walk count SRW01 self-returning walk count of order 01 (number of non-H atoms, nSK) SRW02 self-returning walk count of order 02 (twice the number of non-H bonds) SRW03 self-returning walk count of order 03 SRW04 self-returning walk count of order 04 SRW05 self-returning walk count of order 05 SRW06 self-returning walk count of order 06 SRW07 self-returning walk count of order 07 SRW08 self-returning walk count of order 08 SRW09 self-returning walk count of order 09 SRW10 self-returning walk count of order 10 MPC01 molecular path count of order 01 (number of non-H bonds, nBO) MPC02 molecular path count of order 02 (Gordon-Scantlebury index) MPC03 molecular path count of order 03 MPC04 molecular path count of order 04 MPC05 molecular path count of order 05 MPC06 molecular path count of order 06 MPC07 molecular path count of order 07 MPC08 molecular path count of order 08 MPC09 molecular path count of order 09 MPC10 molecular path count of order 10 piPC01 molecular multiple path count of order 01 (sum of conventional bond orders, SCBO) piPC02 molecular multiple path count of order 02 piPC03 molecular multiple path count of order 03 piPC04 molecular multiple path count of order 04 piPC05 molecular multiple path count of order 05 piPC06 molecular multiple path count of order 06 piPC07 molecular multiple path count of order 07 piPC08 molecular multiple path count of order 08 piPC09 molecular multiple path count of order 09 piPC10 molecular multiple path count of order 10 TPC total path count piID conventional bond-order ID number PCR ratio of multiple path count over path count PCD difference between multiple path count and path count CID Randic ID number BID Balaban ID number Walk counts NGS piID CID BID R�cker, G. & R�cker, C. (1993). J.Chem.Inf.Comp.Sci., 33, 683-695 R�cker, C. & R�cker, G. (1994). J.Chem.Inf.Comput.Sci., 34, 534-538 Diudea, M.V., Topan, M. & Graovac, A. (1994). J.Chem.Inf.Comput.Sci., 34, 1072-1078 Randic, M. (1980). J.Comput.Chem., 1, 386-399 Razinger, M. (1986). Theor.Chim.Acta, 70, 365-378 R�cker, G. & R�cker, C. (2000). J.Chem.Inf.Comput.Sci., 40, 99-106 Gordon, M. & Scantlebury, G.R. (1964). Trans.Faraday Soc., 60, 604-621 Randic, M. & Jurs, P.C. (1989). Quant.Struct.-Act.Relat., 8, 39-48 Randic, M. (1984). J.Chem.Inf.Comput.Sci., 24, 164-175 Balaban, A.T. (1987). Graph Theory and Topology in Chemistry (King, R.B. and Rouvray, D.H., eds.), Elsevier, Amsterdam, pp. 159-176 List of connectivity indices (block 4) X0 connectivity index chi-0 X1 connectivity index chi-1 (Randic connectivity index) X2 connectivity index chi-2 X3 connectivity index chi-3 X4 connectivity index chi-4 X5 connectivity index chi-5 X0A average connectivity index chi-0 X1A average connectivity index chi-1 X2A average connectivity index chi-2 X3A average connectivity index chi-3 X4A average connectivity index chi-4 X5A average connectivity index chi-5 X0v valence connectivity index chi-0 X1v valence connectivity index chi-1 X2v valence connectivity index chi-2 X3v valence connectivity index chi-3 X4v valence connectivity index chi-4 X5v valence connectivity index chi-5 X0Av average valence connectivity index chi-0 X1Av average valence connectivity index chi-1 X2Av average valence connectivity index chi-2 X3Av average valence connectivity index chi-3 X4Av average valence connectivity index chi-4 X5Av average valence connectivity index chi-5 X0sol solvation connectivity index chi-0 X1sol solvation connectivity index chi-1 X2sol solvation connectivity index chi-2 X3sol solvation connectivity index chi-3 X4sol solvation connectivity index chi-4 X5sol solvation connectivity index chi-5 XMOD modified Randic connectivity index RDCHI reciprocal distance Randic-type index RDSQ reciprocal distance squared Randic-type index Kier, L.B. & Hall, L.H. (1986). Molecular Connectivity in Structure-Activity Analysis. RSP-Wiley, Chichetser (UK) List of information indices (block 5) ISIZ information index on molecular size IAC total information index of atomic composition AAC mean information index on atomic composition IDE mean information content on the distance equality IDM mean information content on the distance magnitude IDDE mean information content on the distance degree equality IDDM mean information content on the distance degree magnitude IDET total information content on the distance equality IDMT total information content on the distance magnitude IVDE mean information content on the vertex degree equality IVDM mean information content on the vertex degree magnitude HVcpx graph vertex complexity index HDcpx graph distance complexity index (log) Uindex Balaban U index Vindex Balaban V index Xindex Balaban X index Yindex Balaban Y index IC0 information content index (neighborhood symmetry of 0-order) TIC0 total information content index (neighborhood symmetry of 0-order) SIC0 structural information content (neighborhood symmetry of 0-order) CIC0 complementary information content (neighborhood symmetry of 0-order) BIC0 bond information content (neighborhood symmetry of 0-order) IC1 information content index (neighborhood symmetry of 1-order) TIC1 total information content index (neighborhood symmetry of 1-order) SIC1 structural information content (neighborhood symmetry of 1-order) CIC1 complementary information content (neighborhood symmetry of 1-order) BIC1 bond information content (neighborhood symmetry of 1-order) IC2 information content index (neighborhood symmetry of 2-order) TIC2 total information content index (neighborhood symmetry of 2-order) SIC2 structural information content (neighborhood symmetry of 2-order) CIC2 complementary information content (neighborhood symmetry of 2-order) BIC2 bond information content (neighborhood symmetry of 2-order) IC3 information content index (neighborhood symmetry of 3-order) TIC3 total information content index (neighborhood symmetry of 3-order) SIC3 structural information content (neighborhood symmetry of 3-order) CIC3 complementary information content (neighborhood symmetry of 3-order) BIC3 bond information content (neighborhood symmetry of 3-order) IC4 information content index (neighborhood symmetry of 4-order) TIC4 total information content index (neighborhood symmetry of 4-order) SIC4 structural information content (neighborhood symmetry of 4-order) CIC4 complementary information content (neighborhood symmetry of 4-order) BIC4 bond information content (neighborhood symmetry of 4-order) IC5 information content index (neighborhood symmetry of 5-order) TIC5 total information content index (neighborhood symmetry of 5-order) SIC5 structural information content (neighborhood symmetry of 5-order) CIC5 complementary information content (neighborhood symmetry of 5-order) BIC5 bond information content (neighborhood symmetry of 5-order) Various information indices HVcpx, HDcpx Uindex, Vindex, Xindex, Yindex Indices of neighbourhood symmetry Bonchev, D. (1983). Information Theoretic Indices for Characterization of Chemical Structures. RSP-Wiley, Chichetser (UK) Raychaudhury, C., Ray, S.K., Ghosh, J.J., Roy, A.B. & Basak, S.C. (1984). J.Comput.Chem., 5, 581588 Balaban, A.T. & Balaban, T.-S. (1991). J.Math.Chem., 8, 383-397 Magnuson, V.R., Harriss, D.K. & Basak, S.C. (1983). Studies in Physical and Theoretical Chemistry (King, R.B., ed.), Elsevier, Amsterdam, pp. 178-191 List of 2D autocorrelation indices (block 6) ATS1m Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic masses ATS2m Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic masses ATS3m Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic masses ATS4m Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic masses ATS5m Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic masses ATS6m Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic masses ATS7m Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic masses ATS8m Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic masses ATS1v Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic van der Waals volumes ATS2v Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic van der Waals volumes ATS3v Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic van der Waals volumes ATS4v Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic van der Waals volumes ATS5v Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic van der Waals volumes ATS6v Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic van der Waals volumes ATS7v Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic van der Waals volumes ATS8v Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic van der Waals volumes ATS1e Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic Sanderson electronegativities ATS2e Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic Sanderson electronegativities ATS3e Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic Sanderson electronegativities ATS4e Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic Sanderson electronegativities ATS5e Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic Sanderson electronegativities ATS6e Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic Sanderson electronegativities ATS7e Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic Sanderson electronegativities ATS8e Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic Sanderson electronegativities ATS1p Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic polarizabilities ATS2p Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic polarizabilities ATS3p Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic polarizabilities ATS4p Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic polarizabilities ATS5p Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic polarizabilities ATS6p Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic polarizabilities ATS7p Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic polarizabilities ATS8p Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic polarizabilities MATS1m Moran autocorrelation - lag 1 / weighted by atomic masses MATS2m Moran autocorrelation - lag 2 / weighted by atomic masses MATS3m Moran autocorrelation - lag 3 / weighted by atomic masses MATS4m Moran autocorrelation - lag 4 / weighted by atomic masses MATS5m Moran autocorrelation - lag 5 / weighted by atomic masses MATS6m Moran autocorrelation - lag 6 / weighted by atomic masses MATS7m Moran autocorrelation - lag 7 / weighted by atomic masses MATS8m Moran autocorrelation - lag 8 / weighted by atomic masses MATS1v Moran autocorrelation - lag 1 / weighted by atomic van der Waals volumes MATS2v Moran autocorrelation - lag 2 / weighted by atomic van der Waals volumes MATS3v Moran autocorrelation - lag 3 / weighted by atomic van der Waals volumes MATS4v Moran autocorrelation - lag 4 / weighted by atomic van der Waals volumes MATS5v Moran autocorrelation - lag 5 / weighted by atomic van der Waals volumes MATS6v Moran autocorrelation - lag 6 / weighted by atomic van der Waals volumes MATS7v Moran autocorrelation - lag 7 / weighted by atomic van der Waals volumes MATS8v Moran autocorrelation - lag 8 / weighted by atomic van der Waals volumes MATS1e Moran autocorrelation - lag 1 / weighted by atomic Sanderson electronegativities MATS2e Moran autocorrelation - lag 2 / weighted by atomic Sanderson electronegativities MATS3e Moran autocorrelation - lag 3 / weighted by atomic Sanderson electronegativities MATS4e Moran autocorrelation - lag 4 / weighted by atomic Sanderson electronegativities MATS5e Moran autocorrelation - lag 5 / weighted by atomic Sanderson electronegativities MATS6e Moran autocorrelation - lag 6 / weighted by atomic Sanderson electronegativities MATS7e Moran autocorrelation - lag 7 / weighted by atomic Sanderson electronegativities MATS8e Moran autocorrelation - lag 8 / weighted by atomic Sanderson electronegativities MATS1p Moran autocorrelation - lag 1 / weighted by atomic polarizabilities MATS2p Moran autocorrelation - lag 2 / weighted by atomic polarizabilities MATS3p Moran autocorrelation - lag 3 / weighted by atomic polarizabilities MATS4p Moran autocorrelation - lag 4 / weighted by atomic polarizabilities MATS5p Moran autocorrelation - lag 5 / weighted by atomic polarizabilities MATS6p Moran autocorrelation - lag 6 / weighted by atomic polarizabilities MATS7p Moran autocorrelation - lag 7 / weighted by atomic polarizabilities MATS8p Moran autocorrelation - lag 8 / weighted by atomic polarizabilities GATS1m Geary autocorrelation - lag 1 / weighted by atomic masses GATS2m Geary autocorrelation - lag 2 / weighted by atomic masses GATS3m Geary autocorrelation - lag 3 / weighted by atomic masses GATS4m GATS5m GATS6m GATS7m GATS8m GATS1v GATS2v GATS3v GATS4v GATS5v GATS6v GATS7v GATS8v GATS1e GATS2e GATS3e GATS4e GATS5e GATS6e GATS7e GATS8e GATS1p GATS2p GATS3p GATS4p GATS5p GATS6p GATS7p GATS8p Geary autocorrelation - lag 4 / weighted by atomic masses Geary autocorrelation - lag 5 / weighted by atomic masses Geary autocorrelation - lag 6 / weighted by atomic masses Geary autocorrelation - lag 7 / weighted by atomic masses Geary autocorrelation - lag 8 / weighted by atomic masses Geary autocorrelation - lag 1 / weighted by atomic van der Waals volumes Geary autocorrelation - lag 2 / weighted by atomic van der Waals volumes Geary autocorrelation - lag 3 / weighted by atomic van der Waals volumes Geary autocorrelation - lag 4 / weighted by atomic van der Waals volumes Geary autocorrelation - lag 5 / weighted by atomic van der Waals volumes Geary autocorrelation - lag 6 / weighted by atomic van der Waals volumes Geary autocorrelation - lag 7 / weighted by atomic van der Waals volumes Geary autocorrelation - lag 8 / weighted by atomic van der Waals volumes Geary autocorrelation - lag 1 / weighted by atomic Sanderson electronegativities Geary autocorrelation - lag 2 / weighted by atomic Sanderson electronegativities Geary autocorrelation - lag 3 / weighted by atomic Sanderson electronegativities Geary autocorrelation - lag 4 / weighted by atomic Sanderson electronegativities Geary autocorrelation - lag 5 / weighted by atomic Sanderson electronegativities Geary autocorrelation - lag 6 / weighted by atomic Sanderson electronegativities Geary autocorrelation - lag 7 / weighted by atomic Sanderson electronegativities Geary autocorrelation - lag 8 / weighted by atomic Sanderson electronegativities Geary autocorrelation - lag 1 / weighted by atomic polarizabilities Geary autocorrelation - lag 2 / weighted by atomic polarizabilities Geary autocorrelation - lag 3 / weighted by atomic polarizabilities Geary autocorrelation - lag 4 / weighted by atomic polarizabilities Geary autocorrelation - lag 5 / weighted by atomic polarizabilities Geary autocorrelation - lag 6 / weighted by atomic polarizabilities Geary autocorrelation - lag 7 / weighted by atomic polarizabilities Geary autocorrelation - lag 8 / weighted by atomic polarizabilities Moreau-Broto autocorrelation descriptors Moran autocorrelation descriptors Geary autocorrelation descriptors Moreau, G. & Broto, P. (1980). Nouv.J.Chim., 4, 359-360 Moreau, G. & Broto, P. (1980). Nouv.J.Chim., 4, 757-764 Broto, P., Moreau, G. & Vandicke, C. (1984). Eur.J.Med.Chem., 19, 66-70 Broto, P., Moreau, G. & Vandicke, C. (1984). Eur.J.Med.Chem., 19, 71-78 Broto, P., Moreau, G. & Vandicke, C. (1984). Eur.J.Med.Chem., 19, 79-84 Broto, P. & Devillers, J. (1990). Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology. (Karcher, W. and Devillers, J., eds.), Kluwer, Dordrecht, pp. 105-127 Moran, P.A.P. (1950). Biometrika, 37, 17-23 Geary, R.C. (1954). Incorp.Statist., 5, 115-145 List of edge adjacency indices (block 7) EPS0 edge connectivity index of order 0 EPS1 edge connectivity index of order 1 EEig01x Eigenvalue 01from edge adj. matrix weighted by edge degrees EEig02x Eigenvalue 02from edge adj. matrix weighted by edge degrees EEig03x Eigenvalue 03from edge adj. matrix weighted by edge degrees EEig04x Eigenvalue 04from edge adj. matrix weighted by edge degrees EEig05x Eigenvalue 05from edge adj. matrix weighted by edge degrees EEig06x Eigenvalue 06from edge adj. matrix weighted by edge degrees EEig07x Eigenvalue 07from edge adj. matrix weighted by edge degrees EEig08x Eigenvalue 08from edge adj. matrix weighted by edge degrees EEig09x Eigenvalue 09from edge adj. matrix weighted by edge degrees EEig10x Eigenvalue 10from edge adj. matrix weighted by edge degrees EEig11x Eigenvalue 11from edge adj. matrix weighted by edge degrees EEig12x Eigenvalue 12from edge adj. matrix weighted by edge degrees EEig13x Eigenvalue 13from edge adj. matrix weighted by edge degrees EEig14x Eigenvalue 14from edge adj. matrix weighted by edge degrees EEig15x Eigenvalue 15from edge adj. matrix weighted by edge degrees EEig01d Eigenvalue 01 from edge adj. matrix weighted by dipole moments EEig02d Eigenvalue 02 from edge adj. matrix weighted by dipole moments EEig03d Eigenvalue 03 from edge adj. matrix weighted by dipole moments EEig04d Eigenvalue 04 from edge adj. matrix weighted by dipole moments EEig05d Eigenvalue 05 from edge adj. matrix weighted by dipole moments EEig06d Eigenvalue 06 from edge adj. matrix weighted by dipole moments EEig07d Eigenvalue 07 from edge adj. matrix weighted by dipole moments EEig08d Eigenvalue 08 from edge adj. matrix weighted by dipole moments EEig09d Eigenvalue 09 from edge adj. matrix weighted by dipole moments EEig10d Eigenvalue 10 from edge adj. matrix weighted by dipole moments EEig11d Eigenvalue 11 from edge adj. matrix weighted by dipole moments EEig12d Eigenvalue 12 from edge adj. matrix weighted by dipole moments EEig13d Eigenvalue 13 from edge adj. matrix weighted by dipole moments EEig14d Eigenvalue 14 from edge adj. matrix weighted by dipole moments EEig15d Eigenvalue 15 from edge adj. matrix weighted by dipole moments EEig01r Eigenvalue 01 from edge adj. matrix weighted by resonance integrals EEig02r Eigenvalue 02 from edge adj. matrix weighted by resonance integrals EEig03r Eigenvalue 03 from edge adj. matrix weighted by resonance integrals EEig04r Eigenvalue 04 from edge adj. matrix weighted by resonance integrals EEig05r Eigenvalue 05 from edge adj. matrix weighted by resonance integrals EEig06r Eigenvalue 06 from edge adj. matrix weighted by resonance integrals EEig07r Eigenvalue 07 from edge adj. matrix weighted by resonance integrals EEig08r Eigenvalue 08 from edge adj. matrix weighted by resonance integrals EEig09r Eigenvalue 09 from edge adj. matrix weighted by resonance integrals EEig10r Eigenvalue 10 from edge adj. matrix weighted by resonance integrals EEig11r Eigenvalue 11 from edge adj. matrix weighted by resonance integrals EEig12r Eigenvalue 12 from edge adj. matrix weighted by resonance integrals EEig13r Eigenvalue 13 from edge adj. matrix weighted by resonance integrals EEig14r Eigenvalue 14 from edge adj. matrix weighted by resonance integrals EEig15r Eigenvalue 15 from edge adj. matrix weighted by resonance integrals ESpm01u Spectral moment 01 from edge adj. matrix ESpm02u Spectral moment 02 from edge adj. matrix ESpm03u Spectral moment 03 from edge adj. matrix ESpm04u Spectral moment 04 from edge adj. matrix ESpm05u Spectral moment 05 from edge adj. matrix ESpm06u Spectral moment 06 from edge adj. matrix ESpm07u Spectral moment 07 from edge adj. matrix ESpm08u Spectral moment 08 from edge adj. matrix ESpm09u Spectral moment 09 from edge adj. matrix ESpm10u Spectral moment 10 from edge adj. matrix ESpm11u Spectral moment 11 from edge adj. matrix ESpm12u Spectral moment 12 from edge adj. matrix ESpm13u Spectral moment 13 from edge adj. matrix ESpm14u Spectral moment 14 from edge adj. matrix ESpm15u Spectral moment 15 from edge adj. matrix ESpm01x Spectral moment 01 from edge adj. matrix weighted by edge degrees ESpm02x Spectral moment 02 from edge adj. matrix weighted by edge degrees ESpm03x Spectral moment 03 from edge adj. matrix weighted by edge degrees ESpm04x Spectral moment 04 from edge adj. matrix weighted by edge degrees ESpm05x Spectral moment 05 from edge adj. matrix weighted by edge degrees ESpm06x ESpm07x ESpm08x ESpm09x ESpm10x ESpm11x ESpm12x ESpm13x ESpm14x ESpm15x ESpm01d ESpm02d ESpm03d ESpm04d ESpm05d ESpm06d ESpm07d ESpm08d ESpm09d ESpm10d ESpm11d ESpm12d ESpm13d ESpm14d ESpm15d ESpm01r ESpm02r ESpm03r ESpm04r ESpm05r ESpm06r ESpm07r ESpm08r ESpm09r ESpm10r ESpm11r ESpm12r ESpm13r ESpm14r ESpm15r Spectral moment 06 from edge adj. matrix weighted by edge degrees Spectral moment 07 from edge adj. matrix weighted by edge degrees Spectral moment 08 from edge adj. matrix weighted by edge degrees Spectral moment 09 from edge adj. matrix weighted by edge degrees Spectral moment 10 from edge adj. matrix weighted by edge degrees Spectral moment 11 from edge adj. matrix weighted by edge degrees Spectral moment 12 from edge adj. matrix weighted by edge degrees Spectral moment 13 from edge adj. matrix weighted by edge degrees Spectral moment 14 from edge adj. matrix weighted by edge degrees Spectral moment 15 from edge adj. matrix weighted by edge degrees Spectral moment 01 from edge adj. matrix weighted by dipole moments Spectral moment 02 from edge adj. matrix weighted by dipole moments Spectral moment 03 from edge adj. matrix weighted by dipole moments Spectral moment 04 from edge adj. matrix weighted by dipole moments Spectral moment 05 from edge adj. matrix weighted by dipole moments Spectral moment 06 from edge adj. matrix weighted by dipole moments Spectral moment 07 from edge adj. matrix weighted by dipole moments Spectral moment 08 from edge adj. matrix weighted by dipole moments Spectral moment 09 from edge adj. matrix weighted by dipole moments Spectral moment 10 from edge adj. matrix weighted by dipole moments Spectral moment 11 from edge adj. matrix weighted by dipole moments Spectral moment 12 from edge adj. matrix weighted by dipole moments Spectral moment 13 from edge adj. matrix weighted by dipole moments Spectral moment 14 from edge adj. matrix weighted by dipole moments Spectral moment 15 from edge adj. matrix weighted by dipole moments Spectral moment 01 from edge adj. matrix weighted by resonance integrals Spectral moment 02 from edge adj. matrix weighted by resonance integrals Spectral moment 03 from edge adj. matrix weighted by resonance integrals Spectral moment 04 from edge adj. matrix weighted by resonance integrals Spectral moment 05 from edge adj. matrix weighted by resonance integrals Spectral moment 06 from edge adj. matrix weighted by resonance integrals Spectral moment 07 from edge adj. matrix weighted by resonance integrals Spectral moment 08 from edge adj. matrix weighted by resonance integrals Spectral moment 09 from edge adj. matrix weighted by resonance integrals Spectral moment 10 from edge adj. matrix weighted by resonance integrals Spectral moment 11 from edge adj. matrix weighted by resonance integrals Spectral moment 12 from edge adj. matrix weighted by resonance integrals Spectral moment 13 from edge adj. matrix weighted by resonance integrals Spectral moment 14 from edge adj. matrix weighted by resonance integrals Spectral moment 15 from edge adj. matrix weighted by resonance integrals Bonchev, D. (1983). Information Theoretic Indices for Characterization of Chemical Structures. RSP-Wiley, Chichetser (UK) Estrada, E. (1995). J.Chem.Inf.Comput.Sci., 35, 31-33 Estrada, E. (1995). J.Chem.Inf.Comput.Sci., 35, 701-707 Estrada, E. (1996). J.Chem.Inf.Comput.Sci., 36, 844-849 Estrada, E. (1996). J.Chem.Inf.Comput.Sci., 36, 837-843 Estrada, E. (1997). J.Chem.Inf.Comput.Sci., 37, 320-328 List of Burden eigenvalue descriptors (block 8) BEHm1 highest eigenvalue n. 1 of Burden matrix / weighted by atomic masses BEHm2 highest eigenvalue n. 2 of Burden matrix / weighted by atomic masses BEHm3 highest eigenvalue n. 3 of Burden matrix / weighted by atomic masses BEHm4 highest eigenvalue n. 4 of Burden matrix / weighted by atomic masses BEHm5 highest eigenvalue n. 5 of Burden matrix / weighted by atomic masses BEHm6 highest eigenvalue n. 6 of Burden matrix / weighted by atomic masses BEHm7 highest eigenvalue n. 7 of Burden matrix / weighted by atomic masses BEHm8 highest eigenvalue n. 8 of Burden matrix / weighted by atomic masses BELm1 lowest eigenvalue n. 1 of Burden matrix / weighted by atomic masses BELm2 lowest eigenvalue n. 2 of Burden matrix / weighted by atomic masses BELm3 lowest eigenvalue n. 3 of Burden matrix / weighted by atomic masses BELm4 lowest eigenvalue n. 4 of Burden matrix / weighted by atomic masses BELm5 lowest eigenvalue n. 5 of Burden matrix / weighted by atomic masses BELm6 lowest eigenvalue n. 6 of Burden matrix / weighted by atomic masses BELm7 lowest eigenvalue n. 7 of Burden matrix / weighted by atomic masses BELm8 lowest eigenvalue n. 8 of Burden matrix / weighted by atomic masses BEHv1 highest eigenvalue n. 1 of Burden matrix / weighted by atomic van der Waals volumes BEHv2 highest eigenvalue n. 2 of Burden matrix / weighted by atomic van der Waals volumes BEHv3 highest eigenvalue n. 3 of Burden matrix / weighted by atomic van der Waals volumes BEHv4 highest eigenvalue n. 4 of Burden matrix / weighted by atomic van der Waals volumes BEHv5 highest eigenvalue n. 5 of Burden matrix / weighted by atomic van der Waals volumes BEHv6 highest eigenvalue n. 6 of Burden matrix / weighted by atomic van der Waals volumes BEHv7 highest eigenvalue n. 7 of Burden matrix / weighted by atomic van der Waals volumes BEHv8 highest eigenvalue n. 8 of Burden matrix / weighted by atomic van der Waals volumes BELv1 lowest eigenvalue n. 1 of Burden matrix / weighted by atomic van der Waals volumes BELv2 lowest eigenvalue n. 2 of Burden matrix / weighted by atomic van der Waals volumes BELv3 lowest eigenvalue n. 3 of Burden matrix / weighted by atomic van der Waals volumes BELv4 lowest eigenvalue n. 4 of Burden matrix / weighted by atomic van der Waals volumes BELv5 lowest eigenvalue n. 5 of Burden matrix / weighted by atomic van der Waals volumes BELv6 lowest eigenvalue n. 6 of Burden matrix / weighted by atomic van der Waals volumes BELv7 lowest eigenvalue n. 7 of Burden matrix / weighted by atomic van der Waals volumes BELv8 lowest eigenvalue n. 8 of Burden matrix / weighted by atomic van der Waals volumes BEHe1 highest eigenvalue n. 1 of Burden matrix / weighted by atomic Sanderson electronegativities BEHe2 highest eigenvalue n. 2 of Burden matrix / weighted by atomic Sanderson electronegativities BEHe3 highest eigenvalue n. 3 of Burden matrix / weighted by atomic Sanderson electronegativities BEHe4 highest eigenvalue n. 4 of Burden matrix / weighted by atomic Sanderson electronegativities BEHe5 highest eigenvalue n. 5 of Burden matrix / weighted by atomic Sanderson electronegativities BEHe6 highest eigenvalue n. 6 of Burden matrix / weighted by atomic Sanderson electronegativities BEHe7 highest eigenvalue n. 7 of Burden matrix / weighted by atomic Sanderson electronegativities BEHe8 highest eigenvalue n. 8 of Burden matrix / weighted by atomic Sanderson electronegativities BELe1 lowest eigenvalue n. 1 of Burden matrix / weighted by atomic Sanderson electronegativities BELe2 lowest eigenvalue n. 2 of Burden matrix / weighted by atomic Sanderson electronegativities BELe3 lowest eigenvalue n. 3 of Burden matrix / weighted by atomic Sanderson electronegativities BELe4 lowest eigenvalue n. 4 of Burden matrix / weighted by atomic Sanderson electronegativities BELe5 lowest eigenvalue n. 5 of Burden matrix / weighted by atomic Sanderson electronegativities BELe6 lowest eigenvalue n. 6 of Burden matrix / weighted by atomic Sanderson electronegativities BELe7 lowest eigenvalue n. 7 of Burden matrix / weighted by atomic Sanderson electronegativities BELe8 lowest eigenvalue n. 8 of Burden matrix / weighted by atomic Sanderson electronegativities BEHp1 highest eigenvalue n. 1 of Burden matrix / weighted by atomic polarizabilities BEHp2 highest eigenvalue n. 2 of Burden matrix / weighted by atomic polarizabilities BEHp3 highest eigenvalue n. 3 of Burden matrix / weighted by atomic polarizabilities BEHp4 highest eigenvalue n. 4 of Burden matrix / weighted by atomic polarizabilities BEHp5 highest eigenvalue n. 5 of Burden matrix / weighted by atomic polarizabilities BEHp6 highest eigenvalue n. 6 of Burden matrix / weighted by atomic polarizabilities BEHp7 highest eigenvalue n. 7 of Burden matrix / weighted by atomic polarizabilities BEHp8 highest eigenvalue n. 8 of Burden matrix / weighted by atomic polarizabilities BELp1 lowest eigenvalue n. 1 of Burden matrix / weighted by atomic polarizabilities BELp2 lowest eigenvalue n. 2 of Burden matrix / weighted by atomic polarizabilities BELp3 lowest eigenvalue n. 3 of Burden matrix / weighted by atomic polarizabilities BELp4 lowest eigenvalue n. 4 of Burden matrix / weighted by atomic polarizabilities BELp5 lowest eigenvalue n. 5 of Burden matrix / weighted by atomic polarizabilities BELp6 lowest eigenvalue n. 6 of Burden matrix / weighted by atomic polarizabilities BELp7 lowest eigenvalue n. 7 of Burden matrix / weighted by atomic polarizabilities BELp8 lowest eigenvalue n. 8 of Burden matrix / weighted by atomic polarizabilities Burden, F.R. (1989). J.Chem.Inf.Comput.Sci., 29, 225-227 Burden, F.R. (1997). Quant.Struct.-Act.Relat., 16, 309-314 Pearlman, R.S. & Smith, K.M. (1998). 3D-QSAR in Drug Design - V.2 (H.Kubinyi et al.), Kluwer/Escom, Netherlands), pp. 339-353 Pearlman, R.S. & Smith, K.M. (1999). J.Chem.Inf.Comput.Sci., 39, 28-35 Benigni, R., Passerini, L., Pino, A. & Giuliani, A. (1999). Quant.Struct.-Act.Relat., 18, 449-455 Dordrecht (The List of topological charge indices (block 9) GGI1 topological charge index of order 1 GGI2 topological charge index of order 2 GGI3 topological charge index of order 3 GGI4 topological charge index of order 4 GGI5 topological charge index of order 5 GGI6 topological charge index of order 6 GGI7 topological charge index of order 7 GGI8 topological charge index of order 8 GGI9 topological charge index of order 9 GGI10 topological charge index of order 10 JGI1 mean topological charge index of order1 JGI2 mean topological charge index of order2 JGI3 mean topological charge index of order3 JGI4 mean topological charge index of order4 JGI5 mean topological charge index of order5 JGI6 mean topological charge index of order6 JGI7 mean topological charge index of order7 JGI8 mean topological charge index of order8 JGI9 mean topological charge index of order9 JGI10 mean topological charge index of order10 JGT global topological charge index Galvez topological charge indices Galvez, J., Garcia, R., Salabert, M.T. & Soler, R. (1994). J.Chem.Inf.Comp.Sci., 34, 520-525 G�lvez, J., Garc�a-Domenech, R., De Juli�n-Ortiz, V. & Soler, R. (1995). J.Chem.Inf.Comput.Sci., 35, 272-284 G�lvez, J., Garc�a-Domenech, R., de Gregorio Alapont, C., De Juli�n-Ortiz, V. & Popa, L. (1996). J.Mol.Graphics, 14, 272-276 Rios-Santamarina, I., Garc�a-Domenech, R., G�lvez, J., Cortijo, J., Santamaria, P. & Marcillo, E. (1998). Bioorg.Med.Chem.Lett., 8, 477-482 List of eigenvalue-based indices (block 10) LP1 Lovasz-Pelikan index (leading eigenvalue) Eig1Z Leading eigenvalue from Z weighted distance matrix (Barysz matrix) Eig1m Leading eigenvalue from mass weighted distance matrix Eig1v Leading eigenvalue from van der Waals weighted distance matrix Eig1e Leading eigenvalue from electronegativity weighted distance matrix Eig1p Leading eigenvalue from polarizability weighted distance matrix SEigZ Eigenvalue sum from Z weighted distance matrix (Barysz matrix) SEigm Eigenvalue sum from mass weighted distance matrix SEigv Eigenvalue sum from van der Waals weighted distance matrix SEige Eigenvalue sum from electronegativity weighted distance matrix SEigp Eigenvalue sum from polarizability weighted distance matrix AEigZ Absolute eigenvalue sum from Z weighted distance matrix (Barysz matrix) AEigm Absolute eigenvalue sum from mass weighted distance matrix AEigv Absolute eigenvalue sum from van der Waals weighted distance matrix AEige Absolute eigenvalue sum from electronegativity weighted distance matrix AEigp Absolute eigenvalue sum from polarizability weighted distance matrix VEA1 eigenvector coefficient sum from adjacency matrix VEA2 average eigenvector coefficient sum from adjacency matrix VRA1 Randic-type eigenvector-based index from adjacency matrix VRA2 average Randic-type eigenvector-based index from adjacency matrix VED1 eigenvector coefficient sum from distance matrix VED2 average eigenvector coefficient sum from distance matrix VRD1 Randic-type eigenvector-based index from distance matrix VRD2 average Randic-type eigenvector-based index from distance matrix VEZ1 eigenvector coefficient sum from Z weighted distance matrix (Barysz matrix) VEZ2 average eigenvector coefficient sum from Z weighted distance matrix (Barysz matrix) VRZ1 Randic-type eigenvector-based index from Z weighted distance matrix (Barysz matrix) VRZ2 average Randic-type eigenvector-based index from Z weighted distance matrix (Barysz matrix) VEm1 eigenvector coefficient sum from mass weighted distance matrix VEm2 average eigenvector coefficient sum from mass weighted distance matrix VRm1 Randic-type eigenvector-based index from mass weighted distance matrix VRm2 average Randic-type eigenvector-based index from mass weighted distance matrix VEv1 eigenvector coefficient sum from van der Waals weighted distance matrix VEv2 average eigenvector coefficient sum from van der Waals weighted distance matrix VRv1 Randic-type eigenvector-based index from van der Waals weighted distance matrix VRv2 average Randic-type eigenvector-based index from van der Waals weighted distance matrix VEe1 eigenvector coefficient sum from electronegativity weighted distance matrix VEe2 average eigenvector coefficient sum from electronegativity weighted distance matrix VRe1 Randic-type eigenvector-based index from electronegativity weighted distance matrix VRe2 average Randic-type eigenvector-based index from electronegativity weighted distance matrix VEp1 eigenvector coefficient sum from polarizability weighted distance matrix VEp2 average eigenvector coefficient sum from polarizability weighted distance matrix VRp1 Randic-type eigenvector-based index from polarizability weighted distance matrix VRp2 average Randic-type eigenvector-based index from polarizability weighted distance matrix LP1 VEA, VRA, VED, VRD indices Lovasz, L. & Pelikan, J. (1973). Period.Math.Hung., 3, 175-182 Balaban, A.T., Ciubotariu, D. & Medeleanu, M. (1991). J.Chem.Inf.Comput.Sci., 31, 517-523 List of Randic molecular profiles (block 11) DP01 molecular profile no. 01 DP02 molecular profile no. 02 DP03 molecular profile no. 03 DP04 molecular profile no. 04 DP05 molecular profile no. 05 DP06 molecular profile no. 06 DP07 molecular profile no. 07 DP08 molecular profile no. 08 DP09 molecular profile no. 09 DP10 molecular profile no. 10 DP11 molecular profile no. 11 DP12 molecular profile no. 12 DP13 molecular profile no. 13 DP14 molecular profile no. 14 DP15 molecular profile no. 15 DP16 molecular profile no. 16 DP17 molecular profile no. 17 DP18 molecular profile no. 18 DP19 molecular profile no. 19 DP20 molecular profile no. 20 SP01 shape profile no. 01 SP02 shape profile no. 02 SP03 shape profile no. 03 SP04 shape profile no. 04 SP05 shape profile no. 05 SP06 shape profile no. 06 SP07 shape profile no. 07 SP08 shape profile no. 08 SP09 shape profile no. 09 SP10 shape profile no. 10 SP11 shape profile no. 11 SP12 shape profile no. 12 SP13 shape profile no. 13 SP14 shape profile no. 14 SP15 shape profile no. 15 SP16 shape profile no. 16 SP17 shape profile no. 17 SP18 shape profile no. 18 SP19 shape profile no. 19 SP20 shape profile no. 20 SHP2 average shape profile index of order 2 Molecular profiles Randic, M. (1995). New J.Chem., 19, 781-791 Randic, M. (1995). J.Chem.Inf.Comp.Sci., 35, 372-382 List of geometrical descriptors (block 12) W3D 3D-Wiener index J3D 3D-Balaban index H3D 3D-Harary index AGDD average geometric distance degree DDI D/D index ADDD average distance/distance degree G1 gravitational index G1 G2 gravitational index G2 (bond-restricted) RGyr radius of gyration (mass weighted) SPAN span R SPAM average span R MEcc molecular eccentricity SPH spherosity ASP asphericity FDI folding degree index PJI3 3D Petijean shape index L/Bw length-to-breadth ratio by WHIM SEig absolute eigenvalue sum on geometry matrix HOMA Harmonic Oscillator Model of Aromaticity index RCI Jug RC index AROM aromaticity (trial) HOMT HOMA total (trial) DISPm d COMMA2 value / weighted by atomic masses QXXm Qxx COMMA2 value / weighted by atomic masses QYYm Qyy COMMA2 value / weighted by atomic masses QZZm Qzz COMMA2 value / weighted by atomic masses DISPv d COMMA2 value / weighted by atomic van der Waals volumes QXXv Qxx COMMA2 value / weighted by atomic van der Waals volumes QYYv Qyy COMMA2 value / weighted by atomic van der Waals volumes QZZv Qzz COMMA2 value / weighted by atomic van der Waals volumes DISPe d COMMA2 value / weighted by atomic Sanderson electronegativities QXXe Qxx COMMA2 value / weighted by atomic Sanderson electronegativities QYYe Qyy COMMA2 value / weighted by atomic Sanderson electronegativities QZZe Qzz COMMA2 value / weighted by atomic Sanderson electronegativities DISPp d COMMA2 value / weighted by atomic polarizabilities QXXp Qxx COMMA2 value / weighted by atomic polarizabilities QYYp Qyy COMMA2 value / weighted by atomic polarizabilities QZZp Qzz COMMA2 value / weighted by atomic polarizabilities G(N..N) sum of geometrical distances between N..N G(N..O) sum of geometrical distances between N..O G(N..S) sum of geometrical distances between N..S G(N..P) sum of geometrical distances between N..P G(N..F) sum of geometrical distances between N..F G(N..Cl) sum of geometrical distances between N..Cl G(N..Br) sum of geometrical distances between N..Br G(N..I) sum of geometrical distances between N..I G(O..O) sum of geometrical distances between O..O G(O..S) sum of geometrical distances between O..S G(O..P) sum of geometrical distances between O..P G(O..F) sum of geometrical distances between O..F G(O..Cl) sum of geometrical distances between O..Cl G(O..Br) sum of geometrical distances between O..Br G(O..I) sum of geometrical distances between O..I G(S..S) sum of geometrical distances between S..S G(S..P) sum of geometrical distances between S..P G(S..F) sum of geometrical distances between S..F G(S..Cl) sum of geometrical distances between S..Cl G(S..Br) sum of geometrical distances between S..Br G(S..I) sum of geometrical distances between S..I G(P..P) sum of geometrical distances between P..P G(P..F) sum of geometrical distances between P..F G(P..Cl) sum of geometrical distances between P..Cl G(P..Br) sum of geometrical distances between P..Br G(P..I) sum of geometrical distances between P..I G(F..F) sum of geometrical distances between F..F G(F..Cl) sum of geometrical distances between F..Cl G(F..Br) sum of geometrical distances between F..Br G(F..I) G(Cl..Cl) G(Cl..Br) G(Cl..I) G(Br..Br) G(Br..I) G(I..I) sum of geometrical distances between F..I sum of geometrical distances between Cl..Cl sum of geometrical distances between Cl..Br sum of geometrical distances between Cl..I sum of geometrical distances between Br..Br sum of geometrical distances between Br..I sum of geometrical distances between I..I Various geometrical descriptors W3D J3D DDI, DDDA, FDI gravitational indices RGyr SPAN MEcc, ASP SPH PJI3 L/Bw HOMA JugI Randic, M. (1988). Int.J.Quantum Chem.Quant.Biol.Symp., 15, 201-208 Nikolic, S., Trinajstic, N., Mihalic, Z. & Carter, S. (1991). Chem.Phys.Lett., 179, 21-28 Diudea, M.V., Horvath, D. & Graovac, A. (1995). J.Chem.Inf.Comput.Sci.,35, 129-13 Balaban, A.T. (1997). J.Chem.Inf.Comput.Sci., 37, 645-650 Mekenyan, O., Peitchev, D., Bonchev, D., Trinajstic, N. & Bangov, I.P. (1986). Arzneim.Forsch., 36, 176-183 Mihalic, Z., Nikolic, S. & Trinajstic, N. (1992). J.Chem.Inf.Comput.Sci., 32, 28-37 Randic, M., Kleiner, A.F. & DeAlba, L.M. (1994). J.Chem.Inf.Comput.Sci., 34, 277-286 Katritzky, A.R., Mu, L., Lobanov, V.S. & Karelson, M. (1996). J.Phys.Chem., 100, 10400-10407 Tanford, C. (1961). Physical Chemistry of Macromolecules. Wiley, New York (NY) Volkenstein, M.V. (1963). Configurational Statistics of Polymeric Chains. Wiley-Interscience, New York (NY) Arteca, G.A. (1991). Reviews in Comput. Chem. - Vol. 9 (Lipkowitz, K.B. and Boyd, D., eds.), VCH Publishers, NewYork (NY), pp. 191-253 Robinson, D.D., Barlow, T.W. & Richards, W.G. (1997). J.Chem.Inf.Comput.Sci., 37, 939-942 Bath, P.A., Poirrette, A.R., Willett, P. & Allen, F.H. (1995). J.Chem.Inf.Comput.Sci., 35, 714-716 Todeschini, R. & Consonni, V. (2000). Handbook of Molecular Descriptors. Wiley-VCH, Weinheim (Germany) Kruszewski, J. & Krygowski, T.M. (1972). Tetrahedron Lett., 36, 3839-3842 Jug, K. (1983). J.Org.Chem., 48, 1344 List of RDF descriptors (block 13) RDF010u Radial Distribution Function - 1.0 / unweighted RDF015u Radial Distribution Function - 1.5 / unweighted RDF020u Radial Distribution Function - 2.0 / unweighted RDF025u Radial Distribution Function - 2.5 / unweighted RDF030u Radial Distribution Function - 3.0 / unweighted RDF035u Radial Distribution Function - 3.5 / unweighted RDF040u Radial Distribution Function - 4.0 / unweighted RDF045u Radial Distribution Function - 4.5 / unweighted RDF050u Radial Distribution Function - 5.0 / unweighted RDF055u Radial Distribution Function - 5.5 / unweighted RDF060u Radial Distribution Function - 6.0 / unweighted RDF065u Radial Distribution Function - 6.5 / unweighted RDF070u Radial Distribution Function - 7.0 / unweighted RDF075u Radial Distribution Function - 7.5 / unweighted RDF080u Radial Distribution Function - 8.0 / unweighted RDF085u Radial Distribution Function - 8.5 / unweighted RDF090u Radial Distribution Function - 9.0 / unweighted RDF095u Radial Distribution Function - 9.5 / unweighted RDF100u Radial Distribution Function - 10.0 / unweighted RDF105u Radial Distribution Function - 10.5 / unweighted RDF110u Radial Distribution Function - 11.0 / unweighted RDF115u Radial Distribution Function - 11.5 / unweighted RDF120u Radial Distribution Function - 12.0 / unweighted RDF125u Radial Distribution Function - 12.5 / unweighted RDF130u Radial Distribution Function - 13.0 / unweighted RDF135u Radial Distribution Function - 13.5 / unweighted RDF140u Radial Distribution Function - 14.0 / unweighted RDF145u Radial Distribution Function - 14.5 / unweighted RDF150u Radial Distribution Function - 15.0 / unweighted RDF155u Radial Distribution Function - 15.5 / unweighted RDF010m Radial Distribution Function - 1.0 / weighted by atomic masses RDF015m Radial Distribution Function - 1.5 / weighted by atomic masses RDF020m Radial Distribution Function - 2.0 / weighted by atomic masses RDF025m Radial Distribution Function - 2.5 / weighted by atomic masses RDF030m Radial Distribution Function - 3.0 / weighted by atomic masses RDF035m Radial Distribution Function - 3.5 / weighted by atomic masses RDF040m Radial Distribution Function - 4.0 / weighted by atomic masses RDF045m Radial Distribution Function - 4.5 / weighted by atomic masses RDF050m Radial Distribution Function - 5.0 / weighted by atomic masses RDF055m Radial Distribution Function - 5.5 / weighted by atomic masses RDF060m Radial Distribution Function - 6.0 / weighted by atomic masses RDF065m Radial Distribution Function - 6.5 / weighted by atomic masses RDF070m Radial Distribution Function - 7.0 / weighted by atomic masses RDF075m Radial Distribution Function - 7.5 / weighted by atomic masses RDF080m Radial Distribution Function - 8.0 / weighted by atomic masses RDF085m Radial Distribution Function - 8.5 / weighted by atomic masses RDF090m Radial Distribution Function - 9.0 / weighted by atomic masses RDF095m Radial Distribution Function - 9.5 / weighted by atomic masses RDF100m Radial Distribution Function - 10.0 / weighted by atomic masses RDF105m Radial Distribution Function - 10.5 / weighted by atomic masses RDF110m Radial Distribution Function - 11.0 / weighted by atomic masses RDF115m Radial Distribution Function - 11.5 / weighted by atomic masses RDF120m Radial Distribution Function - 12.0 / weighted by atomic masses RDF125m Radial Distribution Function - 12.5 / weighted by atomic masses RDF130m Radial Distribution Function - 13.0 / weighted by atomic masses RDF135m Radial Distribution Function - 13.5 / weighted by atomic masses RDF140m Radial Distribution Function - 14.0 / weighted by atomic masses RDF145m Radial Distribution Function - 14.5 / weighted by atomic masses RDF150m Radial Distribution Function - 15.0 / weighted by atomic masses RDF155m Radial Distribution Function - 15.5 / weighted by atomic masses RDF010v Radial Distribution Function - 1.0 / weighted by atomic van der Waals volumes RDF015v Radial Distribution Function - 1.5 / weighted by atomic van der Waals volumes RDF020v Radial Distribution Function - 2.0 / weighted by atomic van der Waals volumes RDF025v Radial Distribution Function - 2.5 / weighted by atomic van der Waals volumes RDF030v Radial Distribution Function - 3.0 / weighted by atomic van der Waals volumes RDF035v Radial Distribution Function - 3.5 / weighted by atomic van der Waals volumes RDF040v Radial Distribution Function - 4.0 / weighted by atomic van der Waals volumes RDF045v RDF050v RDF055v RDF060v RDF065v RDF070v RDF075v RDF080v RDF085v RDF090v RDF095v RDF100v RDF105v RDF110v RDF115v RDF120v RDF125v RDF130v RDF135v RDF140v RDF145v RDF150v RDF155v RDF010e RDF015e RDF020e RDF025e RDF030e RDF035e RDF040e RDF045e RDF050e RDF055e RDF060e RDF065e RDF070e RDF075e RDF080e RDF085e RDF090e RDF095e RDF100e RDF105e RDF110e RDF115e RDF120e RDF125e RDF130e RDF135e RDF140e RDF145e RDF150e RDF155e RDF010p RDF015p RDF020p RDF025p RDF030p RDF035p RDF040p RDF045p RDF050p RDF055p RDF060p RDF065p RDF070p RDF075p RDF080p Radial Distribution Function - 4.5 / weighted by atomic van der Waals volumes Radial Distribution Function - 5.0 / weighted by atomic van der Waals volumes Radial Distribution Function - 5.5 / weighted by atomic van der Waals volumes Radial Distribution Function - 6.0 / weighted by atomic van der Waals volumes Radial Distribution Function - 6.5 / weighted by atomic van der Waals volumes Radial Distribution Function - 7.0 / weighted by atomic van der Waals volumes Radial Distribution Function - 7.5 / weighted by atomic van der Waals volumes Radial Distribution Function - 8.0 / weighted by atomic van der Waals volumes Radial Distribution Function - 8.5 / weighted by atomic van der Waals volumes Radial Distribution Function - 9.0 / weighted by atomic van der Waals volumes Radial Distribution Function - 9.5 / weighted by atomic van der Waals volumes Radial Distribution Function - 10.0 / weighted by atomic van der Waals volumes Radial Distribution Function - 10.5 / weighted by atomic van der Waals volumes Radial Distribution Function - 11.0 / weighted by atomic van der Waals volumes Radial Distribution Function - 11.5 / weighted by atomic van der Waals volumes Radial Distribution Function - 12.0 / weighted by atomic van der Waals volumes Radial Distribution Function - 12.5 / weighted by atomic van der Waals volumes Radial Distribution Function - 13.0 / weighted by atomic van der Waals volumes Radial Distribution Function - 13.5 / weighted by atomic van der Waals volumes Radial Distribution Function - 14.0 / weighted by atomic van der Waals volumes Radial Distribution Function - 14.5 / weighted by atomic van der Waals volumes Radial Distribution Function - 15.0 / weighted by atomic van der Waals volumes Radial Distribution Function - 15.5 / weighted by atomic van der Waals volumes Radial Distribution Function - 1.0 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 1.5 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 2.0 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 2.5 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 3.0 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 3.5 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 4.0 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 4.5 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 5.0 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 5.5 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 6.0 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 6.5 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 7.0 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 7.5 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 8.0 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 8.5 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 9.0 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 9.5 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 10.0 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 10.5 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 11.0 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 11.5 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 12.0 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 12.5 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 13.0 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 13.5 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 14.0 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 14.5 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 15.0 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 15.5 / weighted by atomic Sanderson electronegativities Radial Distribution Function - 1.0 / weighted by atomic polarizabilities Radial Distribution Function - 1.5 / weighted by atomic polarizabilities Radial Distribution Function - 2.0 / weighted by atomic polarizabilities Radial Distribution Function - 2.5 / weighted by atomic polarizabilities Radial Distribution Function - 3.0 / weighted by atomic polarizabilities Radial Distribution Function - 3.5 / weighted by atomic polarizabilities Radial Distribution Function - 4.0 / weighted by atomic polarizabilities Radial Distribution Function - 4.5 / weighted by atomic polarizabilities Radial Distribution Function - 5.0 / weighted by atomic polarizabilities Radial Distribution Function - 5.5 / weighted by atomic polarizabilities Radial Distribution Function - 6.0 / weighted by atomic polarizabilities Radial Distribution Function - 6.5 / weighted by atomic polarizabilities Radial Distribution Function - 7.0 / weighted by atomic polarizabilities Radial Distribution Function - 7.5 / weighted by atomic polarizabilities Radial Distribution Function - 8.0 / weighted by atomic polarizabilities RDF085p RDF090p RDF095p RDF100p RDF105p RDF110p RDF115p RDF120p RDF125p RDF130p RDF135p RDF140p RDF145p RDF150p RDF155p Radial Distribution Function - 8.5 / weighted by atomic polarizabilities Radial Distribution Function - 9.0 / weighted by atomic polarizabilities Radial Distribution Function - 9.5 / weighted by atomic polarizabilities Radial Distribution Function - 10.0 / weighted by atomic polarizabilities Radial Distribution Function - 10.5 / weighted by atomic polarizabilities Radial Distribution Function - 11.0 / weighted by atomic polarizabilities Radial Distribution Function - 11.5 / weighted by atomic polarizabilities Radial Distribution Function - 12.0 / weighted by atomic polarizabilities Radial Distribution Function - 12.5 / weighted by atomic polarizabilities Radial Distribution Function - 13.0 / weighted by atomic polarizabilities Radial Distribution Function - 13.5 / weighted by atomic polarizabilities Radial Distribution Function - 14.0 / weighted by atomic polarizabilities Radial Distribution Function - 14.5 / weighted by atomic polarizabilities Radial Distribution Function - 15.0 / weighted by atomic polarizabilities Radial Distribution Function - 15.5 / weighted by atomic polarizabilities Hemmer, M.C., Steinhauer, V. & Gasteiger, J. (1999). Vibrat.Spect., 19, 151-164 List of 3D-MoRSE descriptors (block 14) Mor01u 3D-MoRSE - signal 01 / unweighted Mor02u 3D-MoRSE - signal 02 / unweighted Mor03u 3D-MoRSE - signal 03 / unweighted Mor04u 3D-MoRSE - signal 04 / unweighted Mor05u 3D-MoRSE - signal 05 / unweighted Mor06u 3D-MoRSE - signal 06 / unweighted Mor07u 3D-MoRSE - signal 07 / unweighted Mor08u 3D-MoRSE - signal 08 / unweighted Mor09u 3D-MoRSE - signal 09 / unweighted Mor10u 3D-MoRSE - signal 10 / unweighted Mor11u 3D-MoRSE - signal 11 / unweighted Mor12u 3D-MoRSE - signal 12 / unweighted Mor13u 3D-MoRSE - signal 13 / unweighted Mor14u 3D-MoRSE - signal 14 / unweighted Mor15u 3D-MoRSE - signal 15 / unweighted Mor16u 3D-MoRSE - signal 16 / unweighted Mor17u 3D-MoRSE - signal 17 / unweighted Mor18u 3D-MoRSE - signal 18 / unweighted Mor19u 3D-MoRSE - signal 19 / unweighted Mor20u 3D-MoRSE - signal 20 / unweighted Mor21u 3D-MoRSE - signal 21 / unweighted Mor22u 3D-MoRSE - signal 22 / unweighted Mor23u 3D-MoRSE - signal 23 / unweighted Mor24u 3D-MoRSE - signal 24 / unweighted Mor25u 3D-MoRSE - signal 25 / unweighted Mor26u 3D-MoRSE - signal 26 / unweighted Mor27u 3D-MoRSE - signal 27 / unweighted Mor28u 3D-MoRSE - signal 28 / unweighted Mor29u 3D-MoRSE - signal 29 / unweighted Mor30u 3D-MoRSE - signal 30 / unweighted Mor31u 3D-MoRSE - signal 31 / unweighted Mor32u 3D-MoRSE - signal 32 / unweighted Mor01m 3D-MoRSE - signal 01 / weighted by atomic masses Mor02m 3D-MoRSE - signal 02 / weighted by atomic masses Mor03m 3D-MoRSE - signal 03 / weighted by atomic masses Mor04m 3D-MoRSE - signal 04 / weighted by atomic masses Mor05m 3D-MoRSE - signal 05 / weighted by atomic masses Mor06m 3D-MoRSE - signal 06 / weighted by atomic masses Mor07m 3D-MoRSE - signal 07 / weighted by atomic masses Mor08m 3D-MoRSE - signal 08 / weighted by atomic masses Mor09m 3D-MoRSE - signal 09 / weighted by atomic masses Mor10m 3D-MoRSE - signal 10 / weighted by atomic masses Mor11m 3D-MoRSE - signal 11 / weighted by atomic masses Mor12m 3D-MoRSE - signal 12 / weighted by atomic masses Mor13m 3D-MoRSE - signal 13 / weighted by atomic masses Mor14m 3D-MoRSE - signal 14 / weighted by atomic masses Mor15m 3D-MoRSE - signal 15 / weighted by atomic masses Mor16m 3D-MoRSE - signal 16 / weighted by atomic masses Mor17m 3D-MoRSE - signal 17 / weighted by atomic masses Mor18m 3D-MoRSE - signal 18 / weighted by atomic masses Mor19m 3D-MoRSE - signal 19 / weighted by atomic masses Mor20m 3D-MoRSE - signal 20 / weighted by atomic masses Mor21m 3D-MoRSE - signal 21 / weighted by atomic masses Mor22m 3D-MoRSE - signal 22 / weighted by atomic masses Mor23m 3D-MoRSE - signal 23 / weighted by atomic masses Mor24m 3D-MoRSE - signal 24 / weighted by atomic masses Mor25m 3D-MoRSE - signal 25 / weighted by atomic masses Mor26m 3D-MoRSE - signal 26 / weighted by atomic masses Mor27m 3D-MoRSE - signal 27 / weighted by atomic masses Mor28m 3D-MoRSE - signal 28 / weighted by atomic masses Mor29m 3D-MoRSE - signal 29 / weighted by atomic masses Mor30m 3D-MoRSE - signal 30 / weighted by atomic masses Mor31m 3D-MoRSE - signal 31 / weighted by atomic masses Mor32m 3D-MoRSE - signal 32 / weighted by atomic masses Mor01v 3D-MoRSE - signal 01 / weighted by atomic van der Waals volumes Mor02v 3D-MoRSE - signal 02 / weighted by atomic van der Waals volumes Mor03v 3D-MoRSE - signal 03 / weighted by atomic van der Waals volumes Mor04v Mor05v Mor06v Mor07v Mor08v Mor09v Mor10v Mor11v Mor12v Mor13v Mor14v Mor15v Mor16v Mor17v Mor18v Mor19v Mor20v Mor21v Mor22v Mor23v Mor24v Mor25v Mor26v Mor27v Mor28v Mor29v Mor30v Mor31v Mor32v Mor01e Mor02e Mor03e Mor04e Mor05e Mor06e Mor07e Mor08e Mor09e Mor10e Mor11e Mor12e Mor13e Mor14e Mor15e Mor16e Mor17e Mor18e Mor19e Mor20e Mor21e Mor22e Mor23e Mor24e Mor25e Mor26e Mor27e Mor28e Mor29e Mor30e Mor31e Mor32e Mor01p Mor02p Mor03p Mor04p Mor05p Mor06p Mor07p 3D-MoRSE - signal 04 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 05 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 06 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 07 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 08 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 09 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 10 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 11 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 12 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 13 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 14 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 15 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 16 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 17 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 18 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 19 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 20 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 21 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 22 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 23 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 24 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 25 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 26 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 27 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 28 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 29 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 30 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 31 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 32 / weighted by atomic van der Waals volumes 3D-MoRSE - signal 01 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 02 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 03 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 04 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 05 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 06 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 07 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 08 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 09 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 10 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 11 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 12 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 13 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 14 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 15 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 16 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 17 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 18 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 19 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 20 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 21 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 22 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 23 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 24 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 25 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 26 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 27 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 28 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 29 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 30 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 31 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 32 / weighted by atomic Sanderson electronegativities 3D-MoRSE - signal 01 / weighted by atomic polarizabilities 3D-MoRSE - signal 02 / weighted by atomic polarizabilities 3D-MoRSE - signal 03 / weighted by atomic polarizabilities 3D-MoRSE - signal 04 / weighted by atomic polarizabilities 3D-MoRSE - signal 05 / weighted by atomic polarizabilities 3D-MoRSE - signal 06 / weighted by atomic polarizabilities 3D-MoRSE - signal 07 / weighted by atomic polarizabilities Mor08p Mor09p Mor10p Mor11p Mor12p Mor13p Mor14p Mor15p Mor16p Mor17p Mor18p Mor19p Mor20p Mor21p Mor22p Mor23p Mor24p Mor25p Mor26p Mor27p Mor28p Mor29p Mor30p Mor31p Mor32p 3D-MoRSE - signal 08 / weighted by atomic polarizabilities 3D-MoRSE - signal 09 / weighted by atomic polarizabilities 3D-MoRSE - signal 10 / weighted by atomic polarizabilities 3D-MoRSE - signal 11 / weighted by atomic polarizabilities 3D-MoRSE - signal 12 / weighted by atomic polarizabilities 3D-MoRSE - signal 13 / weighted by atomic polarizabilities 3D-MoRSE - signal 14 / weighted by atomic polarizabilities 3D-MoRSE - signal 15 / weighted by atomic polarizabilities 3D-MoRSE - signal 16 / weighted by atomic polarizabilities 3D-MoRSE - signal 17 / weighted by atomic polarizabilities 3D-MoRSE - signal 18 / weighted by atomic polarizabilities 3D-MoRSE - signal 19 / weighted by atomic polarizabilities 3D-MoRSE - signal 20 / weighted by atomic polarizabilities 3D-MoRSE - signal 21 / weighted by atomic polarizabilities 3D-MoRSE - signal 22 / weighted by atomic polarizabilities 3D-MoRSE - signal 23 / weighted by atomic polarizabilities 3D-MoRSE - signal 24 / weighted by atomic polarizabilities 3D-MoRSE - signal 25 / weighted by atomic polarizabilities 3D-MoRSE - signal 26 / weighted by atomic polarizabilities 3D-MoRSE - signal 27 / weighted by atomic polarizabilities 3D-MoRSE - signal 28 / weighted by atomic polarizabilities 3D-MoRSE - signal 29 / weighted by atomic polarizabilities 3D-MoRSE - signal 30 / weighted by atomic polarizabilities 3D-MoRSE - signal 31 / weighted by atomic polarizabilities 3D-MoRSE - signal 32 / weighted by atomic polarizabilities Schuur, J. & Gasteiger, J. (1996). Software Development in Chemistry - Vol. 10 (Gasteiger, J., ed.), Fachgruppe ChemieInformation-Computer (CIC), Frankfurt am Main (Germany), pp. 67-80 Schuur, J., Selzer, P. & Gasteiger, J. (1996). J.Chem.Inf.Comput.Sci., 36, 334-344 Gasteiger, J., Sadowski, J., Schuur, J., Selzer, P., Steinhauer, L. & Steinhauer, V. (1996) J.Chem.Inf.Comput.Sci., 36, 10301037 Schuur, J. & Gasteiger, J. (1997). Anal.Chem., 83, 2398-2405 List of WHIM descriptors (block 15) L1u 1st component size directional WHIM index / unweighted L2u 2nd component size directional WHIM index / unweighted L3u 3rd component size directional WHIM index / unweighted P1u 1st component shape directional WHIM index / unweighted P2u 2nd component shape directional WHIM index / unweighted G1u 1st component symmetry directional WHIM index / unweighted G2u 2st component symmetry directional WHIM index / unweighted G3u 3st component symmetry directional WHIM index / unweighted E1u 1st component accessibility directional WHIM index / unweighted E2u 2nd component accessibility directional WHIM index / unweighted E3u 3rd component accessibility directional WHIM index / unweighted L1m 1st component size directional WHIM index / weighted by atomic masses L2m 2nd component size directional WHIM index / weighted by atomic masses L3m 3rd component size directional WHIM index / weighted by atomic masses P1m 1st component shape directional WHIM index / weighted by atomic masses P2m 2nd component shape directional WHIM index / weighted by atomic masses G1m 1st component symmetry directional WHIM index / weighted by atomic masses G2m 2st component symmetry directional WHIM index / weighted by atomic masses G3m 3st component symmetry directional WHIM index / weighted by atomic masses E1m 1st component accessibility directional WHIM index / weighted by atomic masses E2m 2nd component accessibility directional WHIM index / weighted by atomic masses E3m 3rd component accessibility directional WHIM index / weighted by atomic masses L1v 1st component size directional WHIM index / weighted by atomic van der Waals volumes L2v 2nd component size directional WHIM index / weighted by atomic van der Waals volumes L3v 3rd component size directional WHIM index / weighted by atomic van der Waals volumes P1v 1st component shape directional WHIM index / weighted by atomic van der Waals volumes P2v 2nd component shape directional WHIM index / weighted by atomic van der Waals volumes G1v 1st component symmetry directional WHIM index / weighted by atomic van der Waals volumes G2v 2st component symmetry directional WHIM index / weighted by atomic van der Waals volumes G3v 3st component symmetry directional WHIM index / weighted by atomic van der Waals volumes E1v 1st component accessibility directional WHIM index / weighted by atomic van der Waals volumes E2v 2nd component accessibility directional WHIM index / weighted by atomic van der Waals volumes E3v 3rd component accessibility directional WHIM index / weighted by atomic van der Waals volumes L1e 1st component size directional WHIM index / weighted by atomic Sanderson electronegativities L2e 2nd component size directional WHIM index / weighted by atomic Sanderson electronegativities L3e 3rd component size directional WHIM index / weighted by atomic Sanderson electronegativities P1e 1st component shape directional WHIM index / weighted by atomic Sanderson electronegativities P2e 2nd component shape directional WHIM index / weighted by atomic Sanderson electronegativities G1e 1st component symmetry directional WHIM index / weighted by atomic Sanderson electronegativities G2e 2st component symmetry directional WHIM index / weighted by atomic Sanderson electronegativities G3e 3st component symmetry directional WHIM index / weighted by atomic Sanderson electronegativities E1e 1st component accessibility directional WHIM index / weighted by atomic Sanderson electronegativities E2e 2nd component accessibility directional WHIM index / weighted by atomic Sanderson electronegativities E3e 3rd component accessibility directional WHIM index / weighted by atomic Sanderson electronegativities L1p 1st component size directional WHIM index / weighted by atomic polarizabilities L2p 2nd component size directional WHIM index / weighted by atomic polarizabilities L3p 3rd component size directional WHIM index / weighted by atomic polarizabilities P1p 1st component shape directional WHIM index / weighted by atomic polarizabilities P2p 2nd component shape directional WHIM index / weighted by atomic polarizabilities G1p 1st component symmetry directional WHIM index / weighted by atomic polarizabilities G2p 2st component symmetry directional WHIM index / weighted by atomic polarizabilities G3p 3st component symmetry directional WHIM index / weighted by atomic polarizabilities E1p 1st component accessibility directional WHIM index / weighted by atomic polarizabilities E2p 2nd component accessibility directional WHIM index / weighted by atomic polarizabilities E3p 3rd component accessibility directional WHIM index / weighted by atomic polarizabilities L1s 1st component size directional WHIM index / weighted by atomic electrotopological states L2s 2nd component size directional WHIM index / weighted by atomic electrotopological states L3s 3rd component size directional WHIM index / weighted by atomic electrotopological states P1s 1st component shape directional WHIM index / weighted by atomic electrotopological states P2s 2nd component shape directional WHIM index / weighted by atomic electrotopological states G1s 1st component symmetry directional WHIM index / weighted by atomic electrotopological states G2s 2st component symmetry directional WHIM index / weighted by atomic electrotopological states G3s 3st component symmetry directional WHIM index / weighted by atomic electrotopological states E1s 1st component accessibility directional WHIM index / weighted by atomic electrotopological states E2s 2nd component accessibility directional WHIM index / weighted by atomic electrotopological states E3s 3rd component accessibility directional WHIM index / weighted by atomic electrotopological states Tu T total size index / unweighted Tm Tv Te Tp Ts Au Am Av Ae Ap As Gu Gm Gs Ku Km Kv Ke Kp Ks Du Dm Dv De Dp Ds Vu Vm Vv Ve Vp Vs T total size index / weighted by atomic masses T total size index / weighted by atomic van der Waals volumes T total size index / weighted by atomic Sanderson electronegativities T total size index / weighted by atomic polarizabilities T total size index / weighted by atomic electrotopological states A total size index / unweighted A total size index / weighted by atomic masses A total size index / weighted by atomic van der Waals volumes A total size index / weighted by atomic Sanderson electronegativities A total size index / weighted by atomic polarizabilities A total size index / weighted by atomic electrotopological states G total symmetry index / unweighted G total symmetry index / weighted by atomic masses G total symmetry index / weighted by atomic electrotopological states K global shape index / unweighted K global shape index / weighted by atomic masses K global shape index / weighted by atomic van der Waals volumes K global shape index / weighted by atomic Sanderson electronegativities K global shape index / weighted by atomic polarizabilities K global shape index / weighted by atomic electrotopological states D total accessibility index / unweighted D total accessibility index / weighted by atomic masses D total accessibility index / weighted by atomic van der Waals volumes D total accessibility index / weighted by atomic Sanderson electronegativities D total accessibility index / weighted by atomic polarizabilities D total accessibility index / weighted by atomic electrotopological states V total size index / unweighted V total size index / weighted by atomic masses V total size index / weighted by atomic van der Waals volumes V total size index / weighted by atomic Sanderson electronegativities V total size index / weighted by atomic polarizabilities V total size index / weighted by atomic electrotopological states Todeschini, R., Lasagni, M. & Marengo, E. (1994). J.Chemom., 8, 263-273 Todeschini, R., Gramatica, P., Marengo, E. & Provenzani, R. (1995). Chemom.Intell.Lab.Syst., 27, 221-229 Todeschini, R., Bettiol, C., Giurin, G., Gramatica, P., Miana, P. & Argese, E. (1996). Chemosphere, 33, 71-79 Todeschini, R., Vighi, M., Provenzani, R., Finizio, A. & Gramatica, P. (1996). Chemosphere, 32, 1527-1545 Todeschini, R. & Gramatica, P. (1997). Quant.Struct.-Act.Relat., 16, 113-119 Todeschini, R. & Gramatica, P. (1997). Quant.Struct.-Act.Relat., 16, 120-125 Todeschini, R. & Gramatica, P. (1997). SAR & QSAR Environ.Res., 7, 89-115 Todeschini, R., Vighi, M., Finizio, A. & Gramatica, P. (1997). SAR & QSAR Environ.Res., 7 , 173-193 Todeschini, R. & Gramatica, P. (1998). 3D QSAR in Drug Design - Vol. 2 (Kubinyi, H., Folkers, G. and Martin, Y.C., eds.), Kluwer/ESCOM, Dordrecht (The Netherlands), pp. 355-380 Gramatica, P., Navas, N. & Todeschini, R. (1998). Chemom.Intell.Lab.Syst., 40 , 53-63 Gramatica, P., Consonni, V. & Todeschini, R. (1999). Chemosphere, 38, 1371-1378 Gramatica, P., Navas, N. & Todeschini, R. (1999). TRAC, 18, 461-471 Gramatica, P., Corradi, M. & Consonni, V. (2000). Chemosphere, 41, 763-777 List of GETAWAY descriptors (block 16) ITH total information content on the leverage equality ISH standardized information content on the leverage equality HIC mean information content on the leverage magnitude HGM geometric mean on the leverage magnitude H0u H autocorrelation of lag 0 / unweighted H1u H autocorrelation of lag 1 / unweighted H2u H autocorrelation of lag 2 / unweighted H3u H autocorrelation of lag 3 / unweighted H4u H autocorrelation of lag 4 / unweighted H5u H autocorrelation of lag 5 / unweighted H6u H autocorrelation of lag 6 / unweighted H7u H autocorrelation of lag 7 / unweighted H8u H autocorrelation of lag 8 / unweighted HTu H total index / unweighted HATS0u leverage-weighted autocorrelation of lag 0 / unweighted HATS1u leverage-weighted autocorrelation of lag 1 / unweighted HATS2u leverage-weighted autocorrelation of lag 2 / unweighted HATS3u leverage-weighted autocorrelation of lag 3 / unweighted HATS4u leverage-weighted autocorrelation of lag 4 / unweighted HATS5u leverage-weighted autocorrelation of lag 5 / unweighted HATS6u leverage-weighted autocorrelation of lag 6 / unweighted HATS7u leverage-weighted autocorrelation of lag 7 / unweighted HATS8u leverage-weighted autocorrelation of lag 8 / unweighted HATSu leverage-weighted total index / unweighted H0m H autocorrelation of lag 0 / weighted by atomic masses H1m H autocorrelation of lag 1 / weighted by atomic masses H2m H autocorrelation of lag 2 / weighted by atomic masses H3m H autocorrelation of lag 3 / weighted by atomic masses H4m H autocorrelation of lag 4 / weighted by atomic masses H5m H autocorrelation of lag 5 / weighted by atomic masses H6m H autocorrelation of lag 6 / weighted by atomic masses H7m H autocorrelation of lag 7 / weighted by atomic masses H8m H autocorrelation of lag 8 / weighted by atomic masses HTm H total index / weighted by atomic masses HATS0m leverage-weighted autocorrelation of lag 0 / weighted by atomic masses HATS1m leverage-weighted autocorrelation of lag 1 / weighted by atomic masses HATS2m leverage-weighted autocorrelation of lag 2 / weighted by atomic masses HATS3m leverage-weighted autocorrelation of lag 3 / weighted by atomic masses HATS4m leverage-weighted autocorrelation of lag 4 / weighted by atomic masses HATS5m leverage-weighted autocorrelation of lag 5 / weighted by atomic masses HATS6m leverage-weighted autocorrelation of lag 6 / weighted by atomic masses HATS7m leverage-weighted autocorrelation of lag 7 / weighted by atomic masses HATS8m leverage-weighted autocorrelation of lag 8 / weighted by atomic masses HATSm leverage-weighted total index / weighted by atomic masses H0v H autocorrelation of lag 0 / weighted by atomic van der Waals volumes H1v H autocorrelation of lag 1 / weighted by atomic van der Waals volumes H2v H autocorrelation of lag 2 / weighted by atomic van der Waals volumes H3v H autocorrelation of lag 3 / weighted by atomic van der Waals volumes H4v H autocorrelation of lag 4 / weighted by atomic van der Waals volumes H5v H autocorrelation of lag 5 / weighted by atomic van der Waals volumes H6v H autocorrelation of lag 6 / weighted by atomic van der Waals volumes H7v H autocorrelation of lag 7 / weighted by atomic van der Waals volumes H8v H autocorrelation of lag 8 / weighted by atomic van der Waals volumes HTv H total index / weighted by atomic van der Waals volumes HATS0v leverage-weighted autocorrelation of lag 0 / weighted by atomic van der Waals volumes HATS1v leverage-weighted autocorrelation of lag 1 / weighted by atomic van der Waals volumes HATS2v leverage-weighted autocorrelation of lag 2 / weighted by atomic van der Waals volumes HATS3v leverage-weighted autocorrelation of lag 3 / weighted by atomic van der Waals volumes HATS4v leverage-weighted autocorrelation of lag 4 / weighted by atomic van der Waals volumes HATS5v leverage-weighted autocorrelation of lag 5 / weighted by atomic van der Waals volumes HATS6v leverage-weighted autocorrelation of lag 6 / weighted by atomic van der Waals volumes HATS7v leverage-weighted autocorrelation of lag 7 / weighted by atomic van der Waals volumes HATS8v leverage-weighted autocorrelation of lag 8 / weighted by atomic van der Waals volumes HATSv leverage-weighted total index / weighted by atomic van der Waals volumes H0e H autocorrelation of lag 0 / weighted by atomic Sanderson electronegativities H1e H autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities H2e H autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities H3e H4e H5e H6e H7e H8e HTe HATS0e HATS1e HATS2e HATS3e HATS4e HATS5e HATS6e HATS7e HATS8e HATSe H0p H1p H2p H3p H4p H5p H6p H7p H8p HTp HATS0p HATS1p HATS2p HATS3p HATS4p HATS5p HATS6p HATS7p HATS8p HATSp RCON RARS REIG R1u R2u R3u R4u R5u R6u R7u R8u RTu R1u+ R2u+ R3u+ R4u+ R5u+ R6u+ R7u+ R8u+ RTu+ R1m R2m R3m R4m R5m R6m R7m R8m RTm R1m+ H autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities H autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities H autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities H autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities H autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities H autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities H total index / weighted by atomic Sanderson electronegativities leverage-weighted autocorrelation of lag 0 / weighted by atomic Sanderson electronegativities leverage-weighted autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities leverage-weighted autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities leverage-weighted autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities leverage-weighted autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities leverage-weighted autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities leverage-weighted autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities leverage-weighted autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities leverage-weighted autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities leverage-weighted total index / weighted by atomic Sanderson electronegativities H autocorrelation of lag 0 / weighted by atomic polarizabilities H autocorrelation of lag 1 / weighted by atomic polarizabilities H autocorrelation of lag 2 / weighted by atomic polarizabilities H autocorrelation of lag 3 / weighted by atomic polarizabilities H autocorrelation of lag 4 / weighted by atomic polarizabilities H autocorrelation of lag 5 / weighted by atomic polarizabilities H autocorrelation of lag 6 / weighted by atomic polarizabilities H autocorrelation of lag 7 / weighted by atomic polarizabilities H autocorrelation of lag 8 / weighted by atomic polarizabilities H total index / weighted by atomic polarizabilities leverage-weighted autocorrelation of lag 0 / weighted by atomic polarizabilities leverage-weighted autocorrelation of lag 1 / weighted by atomic polarizabilities leverage-weighted autocorrelation of lag 2 / weighted by atomic polarizabilities leverage-weighted autocorrelation of lag 3 / weighted by atomic polarizabilities leverage-weighted autocorrelation of lag 4 / weighted by atomic polarizabilities leverage-weighted autocorrelation of lag 5 / weighted by atomic polarizabilities leverage-weighted autocorrelation of lag 6 / weighted by atomic polarizabilities leverage-weighted autocorrelation of lag 7 / weighted by atomic polarizabilities leverage-weighted autocorrelation of lag 8 / weighted by atomic polarizabilities leverage-weighted total index / weighted by atomic polarizabilities Randic-type R matrix connectivity R matrix average row sum first eigenvalue of the R matrix R autocorrelation of lag 1 / unweighted R autocorrelation of lag 2 / unweighted R autocorrelation of lag 3 / unweighted R autocorrelation of lag 4 / unweighted R autocorrelation of lag 5 / unweighted R autocorrelation of lag 6 / unweighted R autocorrelation of lag 7 / unweighted R autocorrelation of lag 8 / unweighted R total index / unweighted R maximal autocorrelation of lag 1 / unweighted R maximal autocorrelation of lag 2 / unweighted R maximal autocorrelation of lag 3 / unweighted R maximal autocorrelation of lag 4 / unweighted R maximal autocorrelation of lag 5 / unweighted R maximal autocorrelation of lag 6 / unweighted R maximal autocorrelation of lag 7 / unweighted R maximal autocorrelation of lag 8 / unweighted R maximal index / unweighted R autocorrelation of lag 1 / weighted by atomic masses R autocorrelation of lag 2 / weighted by atomic masses R autocorrelation of lag 3 / weighted by atomic masses R autocorrelation of lag 4 / weighted by atomic masses R autocorrelation of lag 5 / weighted by atomic masses R autocorrelation of lag 6 / weighted by atomic masses R autocorrelation of lag 7 / weighted by atomic masses R autocorrelation of lag 8 / weighted by atomic masses R total index / weighted by atomic masses R maximal autocorrelation of lag 1 / weighted by atomic masses R2m+ R3m+ R4m+ R5m+ R6m+ R7m+ R8m+ RTm+ R1v R2v R3v R4v R5v R6v R7v R8v RTv R1v+ R2v+ R3v+ R4v+ R5v+ R6v+ R7v+ R8v+ RTv+ R1e R2e R3e R4e R5e R6e R7e R8e RTe R1e+ R2e+ R3e+ R4e+ R5e+ R6e+ R7e+ R8e+ RTe+ R1p R2p R3p R4p R5p R6p R7p R8p RTp R1p+ R2p+ R3p+ R4p+ R5p+ R6p+ R7p+ R8p+ RTp+ GETAWAY descriptors R maximal autocorrelation of lag 2 / weighted by atomic masses R maximal autocorrelation of lag 3 / weighted by atomic masses R maximal autocorrelation of lag 4 / weighted by atomic masses R maximal autocorrelation of lag 5 / weighted by atomic masses R maximal autocorrelation of lag 6 / weighted by atomic masses R maximal autocorrelation of lag 7 / weighted by atomic masses R maximal autocorrelation of lag 8 / weighted by atomic masses R maximal index / weighted by atomic masses R autocorrelation of lag 1 / weighted by atomic van der Waals volumes R autocorrelation of lag 2 / weighted by atomic van der Waals volumes R autocorrelation of lag 3 / weighted by atomic van der Waals volumes R autocorrelation of lag 4 / weighted by atomic van der Waals volumes R autocorrelation of lag 5 / weighted by atomic van der Waals volumes R autocorrelation of lag 6 / weighted by atomic van der Waals volumes R autocorrelation of lag 7 / weighted by atomic van der Waals volumes R autocorrelation of lag 8 / weighted by atomic van der Waals volumes R total index / weighted by atomic van der Waals volumes R maximal autocorrelation of lag 1 / weighted by atomic van der Waals volumes R maximal autocorrelation of lag 2 / weighted by atomic van der Waals volumes R maximal autocorrelation of lag 3 / weighted by atomic van der Waals volumes R maximal autocorrelation of lag 4 / weighted by atomic van der Waals volumes R maximal autocorrelation of lag 5 / weighted by atomic van der Waals volumes R maximal autocorrelation of lag 6 / weighted by atomic van der Waals volumes R maximal autocorrelation of lag 7 / weighted by atomic van der Waals volumes R maximal autocorrelation of lag 8 / weighted by atomic van der Waals volumes R maximal index / weighted by atomic van der Waals volumes R autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities R autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities R autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities R autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities R autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities R autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities R autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities R autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities R total index / weighted by atomic Sanderson electronegativities R maximal autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities R maximal autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities R maximal autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities R maximal autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities R maximal autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities R maximal autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities R maximal autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities R maximal autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities R maximal index / weighted by atomic Sanderson electronegativities R autocorrelation of lag 1 / weighted by atomic polarizabilities R autocorrelation of lag 2 / weighted by atomic polarizabilities R autocorrelation of lag 3 / weighted by atomic polarizabilities R autocorrelation of lag 4 / weighted by atomic polarizabilities R autocorrelation of lag 5 / weighted by atomic polarizabilities R autocorrelation of lag 6 / weighted by atomic polarizabilities R autocorrelation of lag 7 / weighted by atomic polarizabilities R autocorrelation of lag 8 / weighted by atomic polarizabilities R total index / weighted by atomic polarizabilities R maximal autocorrelation of lag 1 / weighted by atomic polarizabilities R maximal autocorrelation of lag 2 / weighted by atomic polarizabilities R maximal autocorrelation of lag 3 / weighted by atomic polarizabilities R maximal autocorrelation of lag 4 / weighted by atomic polarizabilities R maximal autocorrelation of lag 5 / weighted by atomic polarizabilities R maximal autocorrelation of lag 6 / weighted by atomic polarizabilities R maximal autocorrelation of lag 7 / weighted by atomic polarizabilities R maximal autocorrelation of lag 8 / weighted by atomic polarizabilities R maximal index / weighted by atomic polarizabilities Consonni, V. & Todeschini, R. (2001). Rational Approaches to Drug Design (H �ltje, H.-D. & Sippl, W., eds.), Prous Science, Barcelona (Spain), pp. 235-240 Consonni, V.,Todeschini, R. & Pavan, M. (2002). J.Chem.Inf.Comp.Sci., 42, 682-692 Consonni, V.,Todeschini, R., Pavan, M. & Gramatica, P. (2002). J.Chem.Inf.Comp.Sci., 42, 693-705 List of functional groups (block 17) 1 nCp number of terminal primary C(sp3) Y = any terminal atom or heteroaromatic group (i.e. H, X, OH, NH2, etc.) 2 nCs number of total secondary C(sp3) Y = H or any heteroatom 3 nCt number of total tertiary C(sp3) Y = H or any heteroatom 4 nCq number of total quaternary C(sp3) 5 nCrs number of ring secondary C(sp3) Y = H or any heteroatom 6 nCrt number of ring tertiary C(sp3) Y = H or any heteroatom 7 nCrq number of ring quaternary C(sp3) 8 nCar 9 nCbH number of unsubstituted benzene C(sp2) 10 nCb– number of substituted benzene C(sp2) Y = carbon or any heteroatom Sum of all the carbons belonging to any aromatic and heteroaromatic structure number of aromatic C(sp2) nCconj number of non-aromatic conjugated C(sp2) nR=Cp number of terminal primary C(sp2) Y = any terminal atom or heteroaromatic group (i.e. H, X, OH, NH2, etc.) 13 nR=Cs number of aliphatic secondary C(sp2) Y = H or any heteroatom 14 nR=Ct number of aliphatic tertiary C(sp2) 15 n=C= 16 nR#CH/X 17 nR#C– 18 nROCN 19 nArOCN 20 nRNCO 21 nArNCO 22 nRSCN 23 nArSCN 24 nRNCS 25 nArNCS 26 nRCOOH number of carboxylic acids (aliphatic) 27 nArCOOH number of carboxylic acids (aromatic) 11 12 number of allenes groups number of terminal C(sp) Y = any terminal atom or heteroaromatic group (i.e. H, X, OH, NH2, etc.) number of non-terminal C(sp) Y = C or any non-terminal heteroatom number of cyanates (aliphatic) number of cyanates (aromatic) number of isocyanates (aliphatic) number of isocyanates (aromatic) number of thiocyanates (aliphatic) number of thiocyanates (aromatic) number of isothiocyanates (aliphatic) number of isothiocyanates (aromatic) 28 nRCOOR number of esters (aliphatic) Y = Ar or Al (not H) Al = H or aliphatic group linked through C 29 nArCOOR number of esters (aromatic) Y = Al or Ar 30 nRCONH2 number of primary amides (aliphatic) Al = H or aliphatic group linked through C 31 nArCONH2 number of primary amides (aromatic) nRCONHR number of secondary amides (aliphatic) Y = Ar or Al (not H, not C = O) Al = H or aliphatic group linked through C nArCONHR number of secondary amides (aromatic) Y = Ar or Al (not H, not C = O) 32 33 number of tertiary amides (aliphatic) 34 35 36 nRCONR2 Y = Ar or Al (not H, not C = O) Al = H or aliphatic group linked through C nArCONR2 number of tertiary amides (aromatic) Y = Ar or Al (not H, not C = O) nROCON number of (thio-) carbamates (aliphatic) Y = O or S Al = H or aliphatic group linked through any atom number of (thio-) carbamates (aromatic) Y1 = O or S Y2 = H or aliphatic or aromatic group linked through any atom Ar = aromatic group linked through any atom 37 nArOCON 38 nRCOX number of acyl halogenides (aliphatic) 39 nArCOX number of acyl halogenides (aromatic) 40 nRCSOH number of thioacids (aliphatic) 41 nArCSOH number of thioacids (aromatic) 42 nRCSSH number of dithioacids (aliphatic) 43 nArCSSH number of dithioacids (aromatic) 44 nRCOSR number of thioesters (aliphatic) Y = Ar or Al (not H) Al = H or aliphatic group linked through C 45 nArCOSR number of thioesters (aromatic) nRCSSR number of dithioesters (aliphatic) Y = Ar or Al (not H) Al = H or aliphatic group linked through C 46 number of dithioesters (aromatic) Y = Ar or Al (not H) 47 nArCSSR 48 nRCHO number of aldehydes (aliphatic) 49 nArCHO number of aldehydes (aromatic) 50 nRCO number of ketones (aliphatic) 51 nArCO number of ketones (aromatic) Y = Al or Ar nCONN number of urea (-thio) derivatives Y = O or S 52 number of carbonate (-thio) derivatives Y = O or S 53 nC=O(OR)2 54 nN=C-N< number of amidine derivatives Y = C or H 55 nC(=N)N2 number of guanidine derivatives 56 nRC=N number of imines (aliphatic) Y = H,C or N (two-connected) Al = H or aliphatic group linked through C 57 nArC=N number of imines (aromatic) Y = H,C or N (two-connected) 58 nRCNO number of oximes (aliphatic) Y = H, Ar or Al 59 nArCNO number of oximes (aromatic) Y = H, Ar or Al 60 nRNH2 number of primary amines (aliphatic) Al = aliphatic group linked through C (not C = O) 61 nArNH2 number of primary amines (aromatic) nRNHR number of secondary amines (aliphatic) Al = aliphatic group linked through C (not C = O) nArNHR number of secondary amines (aromatic) Y = Ar or Al (not C = O) 62 63 64 nRNR2 number of tertiary amines (aliphatic) Al = aliphatic group linked through C (not C = O) 65 nArNR2 number of tertiary amines (aromatic) Y = Ar or Al (not C = O) 66 nN-N 67 nN=N 68 nRCN number of N hydrazines Y = C or H number of N azo-derivatives Y = C or H number of nitriles (aliphatic) 69 nArCN number of nitriles (aromatic) 70 nN+ number of positive charged N 71 nNq number of quaternary N 72 nRNHO number of hydroxylamines (aliphatic) Y = H, Al or Ar 73 nArNHO number of hydroxylamines (aromatic) Y = H, Al or Ar nRNNOx number of N-nitroso groups (aliphatic) Al = H or aliphatic group linked through C 75 nArNNOx number of N-nitroso groups (aromatic) Y = H, Al or Ar 76 nRNO 77 nArNO 78 nRNO2 79 nArNO2 74 number of nitroso groups (aliphatic) number of nitroso groups (aromatic) number of nitro groups (aliphatic) Al = H or aliphatic group linked through carbon number of nitro groups (aromatic) Al = aromatic group linked through carbon 80 nN(CO)2 number of imides (thio-) Y = H or C Y1 = O or S 81 nC=N-N< number of hydrazones Y = C or H 82 nROH 83 nArOH number of hydroxyl groups Al = aliphatic group linked through any atom number of aromatic hydroxyls Ar = aromatic group linked through any atom 84 nOHp number of primary alcohols 85 nOHs number of secondary alcohols 86 nOHt number of tertiary alcohols number of ethers (aliphatic) Al = aliphatic group linked through C (not C�=�O, not C�#�N) number of ethers (aromatic) Y = Ar or Al (not C�=�O, not C�#�N) number of hypohalogenides (aliphatic) number of hypohalogenides (aromatic) 87 nROR 88 nArOR 89 nROX 90 nArOX 91 nO(C=O)2 92 nH2O 93 nSH number of thiols 94 nC=S number of thioketones 95 nRSR number of sulfides 96 nRSSR number of disulfides 97 nSO number of sulfoxides 98 nS(=O)2 number of anhydrides (thio-) number of water molecules number of sulfones number of sulfenic (thio-) acids Y = O or S number of sulfinic (thio/dithio-)acids Y = O or S 99 nSOH 100 nSOOH 101 nSO2OH number of sulfonic (thio/dithio-) acids Y = O or S 102 nSO3OH number of sulfuric (thio/dithio-) acids Y = O or S 103 nSO2 number of sulfites (thio-/ dithio-) Y = O or S 104 nSO3 number of sulfonates (thio- / dithio-) Y = O or S 105 nSO4 number of sulfates (thio- / dithio-) Y = O or S 106 nSO2N number of sulfonamides / sulfinamides / sulfenamides (thio- / dithio-) 107 nPO3 number of phosphites / thiophosphites Y = O or S 108 nPO4 number of phosphates / thiophosphates Y = O or S 109 nPR3 number of phosphanes Y = H, C, halogens 110 nP(=O)O2R number of phosphonates / thiophosphonates Y = O or S Y1 = H, C, halogens 111 nP(=O)R3/nPR5 number of phosphoranes / thiophosphoranes Y = O or S 112 nCH2RX number of CH2RX 113 nCHR2X number of CHR2X 114 nCR3X 115 nR=CHX number of R=CHX 116 nR=CRX number of R=CRX number of CR3X 117 nR#CX number of R#CX 118 nCHRX2 number of CHRX2 119 nCR2X2 number of CR2X2 120 nR=CX2 number of R=CX2 121 nCRX3 number of CRX3 122 nArX number of X on aromatic ring 123 nCXr number of X on ring C(sp3) 124 nCXr= number of X on ring C(sp2) 125 nCconjX number of X on exoconjugated C 126 nAziridines number of Aziridines 127 nOxiranes number of Oxiranes 128 nThiranes number of Thiranes 129 nAzetidines number of Azetidines 130 nOxetanes number of Oxetanes 131 nThioethanes number of Thioethanes 132 nBeta-Lactams number of Beta-Lactams 133 nPyrrolidines number of Pyrrolidines 134 number of Oxolanes nOxolanes 135 nth-Thiophenes number of tetrahydroThiophenes 136 nPyrroles number of Pyrroles 137 nPyrazoles number of Pyrazoles 138 nImidazoles number of Imidazoles 139 nFuranes 140 nThiophenes 141 nOxazoles number of Oxazoles 142 nIsoxazoles number of Isoxazoles 143 nThiazoles number of Thiazoles 144 nIsothiazoles number of Furanes number of Thiophenes number of Isothiazoles 145 nTriazoles number of Triazoles 146 nPyridines number of Pyridines 147 nPyridazines number of Pyridazines 148 nPyrimidines number of Pyrimidines 149 number of Pyrazines nPyrazines 150 n135-Triazines number of 135-Triazines 151 n124-Triazines number of 124-Triazines 152 nHDon 153 nHAcc 154 nHBonds Sum of the hydrogens linked to all of the Os number of donor atoms for Hand Ns in the molecule bonds (N and O) Total number of Ns, Os and Fs in the molecule, excluding N with a formal number of acceptor atoms for positive charge, higher oxidation states and H-bonds (N, O, F) pyrrolyl form of N number of intramolecular Hbonds Y1 = B, N, O, Al, P, S Y2 = N, O, F The geometric distance between H and Y2 must be in the range 1 - 2,7 A. R: any group linked through carbon; Al: aliphatic chain linked through carbon unless otherwise stated; Ar: aromatic ring linked through carbon unless otherwise stated; X: halogen. The main atom in the functional groups is in red colour, the other atoms defining the group are in black bold face letters. Note that to calculate nHBonds the geometrical descriptors block must be selected along with the functional groups. List of atom-centred fragments (block 18) SymbolDescription C-001 CH3R / CH4 C-002 CH2R2 C-003 CHR3 C-004 CR4 C-005 CH3X C-006 CH2RX C-007 CH2X2 C-008 CHR2X C-009 CHRX2 C-010 CHX3 C-011 CR3X C-012 CR2X2 C-013 CRX3 C-014 CX4 C-015 =CH2 C-016 =CHR C-017 =CR2 C-018 =CHX C-019 =CRX C-020 =CX2 C-021 #CH C-022 #CR / R=C=R C-023 #CX C-024 R--CH--R C-025 R--CR--R C-026 R--CX--R C-027 R--CH--X C-028 R--CR--X C-029 R--CX--X C-030 X--CH--X C-031 X--CR--X C-032 X--CX--X C-033 R--CH..X C-034 R--CR..X C-035 R--CX..X C-036 Al-CH=X C-037 Ar-CH=X C-038 Al-C(=X)-Al C-039 Ar-C(=X)-R C-040 R-C(=X)-X / R-C#X / X=C=X C-041 X-C(=X)-X C-042 X--CH..X C-043 X--CR..X C-044 X--CX..X C-045 undefined H-046 Ha attached to C0(sp3) no X attached to next C H-047 Ha attached to C1(sp3) / C0(sp2) H-048 Ha attached to C2(sp3) / C1(sp2) / C0(sp) H-049 Ha attached to C3(sp3) / C2(sp2) / C3(sp2) / C3(sp) H-050 H attached to heteroatom H-051 H attached to alpha-Cb H-052 Ha attached to C0(sp3) with 1X attached to next C H-053 Ha attached to C0(sp3) with 2X attached to next C H-054 Ha attached to C0(sp3) with 3X attached to next C H-055 Ha attached to C0(sp3) with 4X attached to next C O-056 alcohol O-057 phenol / enol / carboxyl OH O-058 O= O-059 Al-O-Al HydrophobicityMR -1.5603 2.9680 -1.0120 2.9116 -0.6681 2.8028 -0.3698 2.6205 -1.7880 3.0150 -1.2486 2.9244 -1.0305 2.6329 -0.6805 2.5040 -0.3858 2.3770 0.7555 2.5590 -0.2849 2.3030 0.0200 2.3006 0.7894 2.9627 1.6422 2.3038 -0.7866 3.2001 -0.3962 4.2654 0.0383 3.9392 -0.8051 3.6005 -0.2129 4.4870 0.2432 3.2001 0.4697 3.4825 0.2952 4.2817 3.9556 -0.3251 3.4491 0.1492 3.8821 0.1539 3.7593 0.0005 2.5009 0.2361 2.5000 0.3514 3.0627 0.1814 2.5009 0.0901 0.5142 2.6632 -0.3723 3.4671 0.2813 3.6842 0.1191 2.9372 -0.1320 4.0190 -0.0244 4.7770 -0.2405 3.9031 -0.0909 3.9964 -0.1002 3.4986 0.4182 3.4997 -0.2147 2.7784 -0.0009 2.6267 0.1388 2.5000 0.7341 0.8447 0.6301 0.8939 0.5180 0.8005 -0.0371 0.8320 -0.1036 0.8000 0.5234 0.8188 0.6666 0.9215 0.5372 0.9769 0.6338 0.7701 0.3620 -0.3567 1.7646 -0.0127 1.4778 -0.0233 1.4429 -0.1541 1.6191 O-060 Al-O-Ar / Ar-O-Ar / R..O..R / R-O-C=X 0.0324 O-061 O-- c 1.0520 O-062 O- (negatively charged) -0.7941 O-063 R-O-O-R 0.4165 O-064 Any-Se-Any 0.6601 O-065 Se= N-066 Al-NH2 -0.5427 N-067 Al2-NH -0.3168 N-068 Al3-N 0.0132 N-069 Ar-NH2 / X-NH2 -0.3883 N-070 Ar-NH-Al -0.0389 N-071 Ar-NAl2 0.1087 N-072 RCO-N< / >N-X=X -0.5113 N-073 Ar2NH / Ar3N / Ar2N-Al / R..N..Rd 0.1259 N-074 R#N / R=N0.1349 N-075 R--N--Re / R--N--X -0.1624 N-076 Ar-NO2 / R--N(--R)--Of / RO-NO -2.0585 N-077 Al-NO2 -1.9150 N-078 Ar-N=X / X-N=X 0.4208 N-079 N+ (positively charged) -1.4439 N-080 undefined F-081 Fa attached to C1(sp3) 0.4797 F-082 Fa attached to C2(sp3) 0.2358 F-083 Fa attached to C3(sp3) 0.1029 F-084 Fa attached to C1(sp2) 0.3566 F-085 Fa attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X 0.1988 Cl-086 Cla attached to C1(sp3) 0.7443 Cl-087 Cla attached to C2(sp3) 0.5337 Cl-088 Cla attached to C3(sp3) 0.2996 Cl-089 Cla attached to C1(sp2) 0.8155 Cl-090 Cla attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X 0.4856 Br-091 Bra attached to C1(sp3) 0.8888 Br-092 Bra attached to C2(sp3) 0.7452 Br-093 Bra attached to C3(sp3) 0.5034 Br-094 Bra attached to C1(sp2) 0.8995 Br-095 Bra attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X 0.5946 I-096 Ia attached to C1(sp3) 1.4201 I-097 Ia attached to C2(sp3) 1.1472 I-098 Ia attached to C3(sp3) I-099 Ia attached to C1(sp2) 0.7293 I-100 Ia attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X 0.7173 S-101 undefined S-102 undefined S-103 undefined S-104 undefined S-105 undefined S-106 R-SH 0.6146 S-107 R2S / RS-SR 0.5906 S-108 R=S 0.8758 S-109 R-SO-R -0.4979 S-110 R-SO2-R -0.3786 S-111 >Si< 1.5188 S-112 undefined S-113 undefined S-114 undefined S-115 undefined P-116 R3-P=X -0.9359 P-117 X3-P=X (phosphate) -0.1726 P-118 PX3 (phosphite) -0.7966 P-119 PR3 (phosphine) 0.6705 P-120 C-P(X)2=X (phosphonate) -0.4801 1.3502 1.9450 2.6221 2.5000 2.8980 3.6841 4.2808 3.6189 2.5000 2.7956 2.7000 4.2063 4.0184 3.0009 4.7142 0.8725 1.1837 1.1573 0.8001 1.5013 5.6156 6.1022 5.9921 5.3885 6.1363 8.5991 8.9188 8.8006 8.2065 8.7352 13.9462 14.0792 14.0730 12.9918 13.3408 7.8916 7.7935 9.4338 7.7223 5.7558 5.5306 5.5152 6.8360 10.0101 5.2806 R represents any group linked through carbon; X represents any electronegative atom (O, N, S, P, Se, halogens); Al and Ar represent aliphatic and aromatic groups, respectively; = represents a double bond; # represents a triple bond; -- represents an aromatic bond as in benzene or delocalized bonds such as the N-O bond in a nitro group; .. represents aromatic single bonds as the C-N bond in pyrrole. a The superscript represents the formal oxidation number. The formal oxidation number of a carbon atom equals the sum of the conventional bond orders with electronegative atoms; the C--N bond order in pyridine may be considered as 2 while we have one such bond and 1.5 when we have two such bonds; the C..X bond order in pyrrole or furan may be considered as 1. b An alpha-C may be defined as a C attached through a single bond with -C=X, -C#X, -C--X. c As in nitro, N-oxides. d Pyrrole-type structure. e Pyridine-type structure. f Pyridine N-oxide type structure. Ghose-Crippen atom-centred fragments Viswanadhan, V.N., Ghose, A.K., Revankar, G.R. & Robins, R.K. (1989). J.Chem.Inf.Comput.Sci., 29, 163-172 Viswanadhan V.N. et al. (1993), J. Comput. Chem., 14, 1019-1026 List of charge descriptors (block 19) qpmax maximum positive charge qnmax maximum negative charge Qpos total positive charge Qneg total negative charge Qtot total absolute charge (electronic charge index - ECI) Qmean mean absolute charge (charge polarization) Q2 total squared charge RPCG relative positive charge RNCG relative negative charge SPP submolecular polarity parameter TE1 topological electronic descriptor TE2 topological electronic descriptor (bond resctricted) PCWTe partial charge weighted topological electronic descriptor LDI local dipole index Various charge descriptors RPCG, RNCG SPP TE1 TE1, TE2 PCWTe LDI Karelson, M., Lobanov, V.S. & Katritzky, A.R. (1996). Chem.Rev., 96, 1027-1043 Stanton, D.T. & Jurs, P.C. (1990). Anal.Chem., 62, 2323-2329 Kaliszan, R., Osmialowski, K., Tomellini, S.A., Hsu, S.H., Fazio, S.D. & Hartwick, R.A. (1985). Chromatographia, 20, 705-708 Osmialowski, K., Halkiewicz, J. & Kaliszan, R. (1986). J.Chromat., 361, 63-69 Katritzky, A.R. & Gordeeva, E.V. (1993). J.Chem.Inf.Comput.Sci., 33, 835-857 Katritzky, A.R., Mu, L. & Karelson, M. (1996). J.Chem.Inf.Comput.Sci., 36, 1162-1168 Clare, B.W. & Supuran, C.T. (1994). J.Pharm.Sci., 20, 768-773 List of molecular properties (block 20) Ui unsaturation index Hy hydrophilic factor AMR molar refractivity TPSA(NO) topological polar surface area using N, O polar contributions TPSA(tot) topological polar surface area using N, O, S, P polar contributions MLogP Moriguchi octanol-water partition coefficient MLOGP2 Squared Moriguchi octanol-water partition coeff. (logP^2) ALOGP Ghose-Crippen octanol-water partition coeff. (logP) ALOGP2 Squared Ghose-Crippen octanol-water partition coeff. (logP^2) LAI Lipinski alert index GVWAI-80 Ghose-Viswanadhan-Wendoloski drug-like index at 80% GVWAI-50 Ghose-Viswanadhan-Wendoloski drug-like index at 50% Inflammat-80 Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 80% Inflammat-50 Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 50% Depressant-80 Ghose-Viswanadhan-Wendoloski antidepressant-like index at 80% Depressant-50 Ghose-Viswanadhan-Wendoloski antidepressant-like index at 50% Psychotic-80 Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 80% Psychotic-50 Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 50% Hypertens-80 Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 80% Hypertens-50 Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 50% Hypnotic-80 Ghose-Viswanadhan-Wendoloski hypnotic-like index at 80% Hypnotic-50 Ghose-Viswanadhan-Wendoloski hypnotic-like index at 50% Neoplastic-80 Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 80% Neoplastic-50 Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 50% Infective-80 Ghose-Viswanadhan-Wendoloski antiinfective-like index at 80% Infective-50 Ghose-Viswanadhan-Wendoloski antiinfective-like index at 50% BLTF96 Verhaar model of Fish base-line toxicity for Fish (96h) from MLOGP (mmol/l) BLTD48 Verhaar model of Daphnia base-line toxicity for Daphnia (48h) from MLOGP (mmol/l) BLTA96 Verhaar model of Algae base-line toxicity for Algae (96h) from MLOGP (mmol/l) Ui, Hy Ghose-Crippen molar refractivity Moriguchi octanol-water partition coeff. (logP) Fragment-based polar surface area (PSA) Ghose-Crippen ALOGP Ghose-Viswanadhan-Wendoloski druglike indices ALOGPS_logP ALOGPS_logS Todeschini, R. & Consonni, V. (2000). Handbook of Molecular Descriptors. WileyVCH, Weinheim (Germany) Viswanadhan, V.N., Ghose, A.K., Revankar, G.R. & Robins, R.K. (1989). J.Chem.Inf.Comput.Sci., 29, 163-172 Moriguchi, I., Hirono, S., Liu, Q., Nakagome, I. & Matsushita, Y. (1992). Chem.Pharm.Bull., 40, 127-130 Moriguchi, I., Hirono, S., Nakagome, I., Hirano H. (1994). Chem.Pharm.Bull. 42, 976-978 Ertl, P., Rohde, B., & Selzer, P. (2000). J.Med.Chem, 43, 3714-3717 Viswanadhan, V.N., Ghose, A.K., Revankar, G.R. & Robins, R.K. (1989). J.Chem.Inf.Comput.Sci., 29, 163-172 Viswanadhan V.N. et al. (1993), J. Comput. Chem., 14, 1019-1026 Ghose, A.K, Viswanadhan, V.N., & Wendoloski, J.J (1998). J.Phys.Chem. A, Vol. 102, No. 21, 3762-3772 Ghose, A.K., Viswanadhan, & Wendoloski, J.J (1999). J.Comb.Chem., 1, 55-68 Tetko, I.V.; Tanchuk, V.Yu. (2002). J.Chem.Inf.Comput. Sci., 42, 1136-1145 Tetko, I.V.; Tanchuk, V.Yu.; Villa, A.E.P. (2001). J.Chem.Inf.Comput.Sci., 41, 14071421
