Supporting information
Scaffolds, A building blocks and B building blocks, which were found to be overrepresented
in the selected structures from the DOOD are shown below.
Figure s-1. The scaffolds that were overrepresented in the selected structures.
Figure s-2. The A building blocks that were overrepresented in the selected structures.
2
Figure s-3. The B building blocks that were overrepresented in the selected structures.
Upon request, a full list of a SMILES strings for all building blocks used for the virtual
library design can be emailed. Please contact the corresponding author.
3
The sequences of all 26 hit structures and their measured average fluorescence values. The
structures of the building blocks are found in Chart 2 in the main text.
Hit
Scaffold
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
5
5
1
2
5
5
4
3
5
4
5
4
5
5
5
5
3
1
5
2
1
3
2
2
5
1
A Building
Block
B Building
Block
3
6
3
3
5
12
3
3
8
6
4
5
9
10
3
1
5
5
7
3
6
6
5
6
3
3
Averaged Fluorescence
(FU)
10
10
10
10
10
10
10
10
10
10
10
10
10
10
6
10
10
10
10
6
10
10
10
10
5
7
4
318
269
246
230
225
203
176
171
140
113
101
100
98
97
91
90
83
78
78
76
74
73
72
72
69
69
The NMR spectra of compounds 1 and 3, together with the assignments are shown in the
figures s-4 to s-7 shown below.
Figure s-4. NMR spectra for compound 1.
Figure s-5. NMR assignments for compound 1,
Figure s-6. NMR spectra and assignments for compound 2.
Figure s-7. NMR assignments for compound 2.
Shown below in figures s-8 to s-11 are the analytical HPLC-spectra from the affinitypurification of mAb. A Peak conversion factor of 397362 was used to convert the peak area to
mAb concentration in µg/ml.
Figure s-8. Analytical HPLC chromatogram from the crude cell feed applied to the column.
Figure s-9. Analytical HPLC chromatogram from the flowthrough in the affinity purification.
Figure s-10. Analytical HPLC chromatogram from wash in the affinity purification
.
Figure s-11. Analytical HPLC chromatogram from eluate from the affinity purification.