David Gallagher
Review of recent QSAR related experience
for OpenTox
10 - 12 August 2008
Basel, Switzerland
David Gallagher, Introduction for OpenTox, 10-12 September 2008
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David Gallagher
Grew up in Bristol, England
Studied chemistry in Canterbury, UK
Postgraduate at RHC London University
Worked in Portland, Oregon, USA
most of last 20 years
David Gallagher, Introduction for OpenTox, 10-12 September 2008
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Participant 8: David Gallagher (DG)
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Independent consultant in computational chemistry and QSAR
Principal of computational chemistry software and consulting company (CAChe Research)
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Previous QSAR experience:
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18 years human interface design (GUI) as part of product marketing for computational
chemistry SW programs and QSAR tools, with emphasis on non-expert user. Products
include "CAChe WorkSystem" and "ProjectLeader", currently marketed by Fujitsu Ltd.
Published peer-reviewed research papers on QSAR
Oral research presentations on QSAR at ACS and other scientific meetings
Led numerous training workshops on QSAR
Created and published tutorials for QSAR training.
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Short profile of David Gallagher
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2006 onwards: CEO of CAChe Research LLC, computational chemistry SW & consulting
1989-2006: V.P Marketing for CAChe (commercial computational chemistry SW company)
Chartered Chemist (UK)
Member of Royal Society of Chemistry (UK)
Member of American Chemical Society (USA)
Postgraduate: Synthesis of cyclic nitramines, University of London, UK
Undergraduate: Chemistry, University of Kent, UK
David Gallagher, Introduction for OpenTox, 10-12 September 2008
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Scientific Publications (recent)
1. New Insights into the Chemistry of Amino Acid Complexes of Copper, L. Borer,
D. Gallagher, ChemBioNews, July 2005, 15.1
2. Predicting Environmental Remediation Rates, David A. Gallagher, Today’s
Chemist at Work, Oct 2001, p. 57-60
3. Scherer M.M., Balko B.A., Gallagher D.A., Tratnyek P.G., Correlation analysis
of rate constants for dechlorination by zero-valent iron, JACS Journal of
Environmental Science & Technology, 1998, 32, 3026-3033
4. Gallagher D.A., & Liang C., QSPR Prediction of Vapor Pressure from Solely
Theoretically-Derived Descriptors, Journal of Chemical Information and Computer
Science, Vol. 38, #2, P 321-4 1998
5. Prediction of physical and chemical properties by quantitative structure-property
relationships, D. A. Gallagher & C. Liang, American Laboratory, March 1997
6. Computer-aided Chemistry Techniques Reveal Thermal Degradation
Mechanisms of Polymers, D. A. Gallagher, Scientific Computing and
Automation, June 1996
Bolded = QSAR specific
David Gallagher, Introduction for OpenTox, 10-12 September 2008
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Presentations at ACS & AIChE Meetings (recent)
1. Pre-screening for environmentally-important properties through computational
chemistry, David A Gallagher, ACS/AIChE Meeting, New Orleans, April 8, 2008
2. Understanding The Fundamental Phenomena That Influence Physical Properties
And Fluid Thermodynamics; David A. Gallagher, 2007 AIChE Annual Meeting,
Salt Lake City, Nov. 6, 2007
3. New Insights Into Solvation Effects, Resolves An Apparent Paradox; David A.
Gallagher, 2007 AIChE Annual Meeting, Salt Lake City, Nov. 5, 2007
4. Effects of solvation on the chemistry of amino acid complexes of copper;
David Gallagher, 230th ACS National Meeting, in Washington, DC, Aug 3, 2005
5. Fast prescreening of agrochemical candidates for environmental risk; David
Gallagher, Pacifichem 2005, Honolulu, HI., Dec 16, 2005
6. Cis-trans isomerization of copper (II) diglycinate, new insights from quantum
chemistry; David Gallagher, Pacifichem 2005, Honolulu, HI., Dec 18, 2005
7. Prediction of environmental fate, remediation and toxicity by computer-aided
chemistry; David Gallagher, ACS 228th National Meeting, Philadelphia, PA,
Aug 22, 2004
8. Novel insights into reaction mechanisms from computer-aided chemistry;
David Gallagher, 221st ACS National Meeting in San Diego, Apr 1, 2001
Bolded = QSAR specific
David Gallagher, Introduction for OpenTox, 10-12 September 2008
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Environmental/QSAR
Presentation at
2008
ACS Meeting
Pre-screening for
environmentally-important
properties through
computational chemistry,
(includes various QSAR
examples)
David A Gallagher,
ACS/AIChE Meeting,
New Orleans, USA
April 8, 2008
Handouts available on request
David Gallagher, Introduction for OpenTox, 10-12 September 2008
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Workshop Presentations (recent)
1. ACS Workshops: (1) QSAR, (2) Structure-guided Drug Design, (3) Reaction
Modeling, Tuesday 12th September 2006, San Francisco, CA, USA
2. Latest Advances in Drug Discovery Design & Planning Methods, echeminfo
workshop, 3 July 2006, Chemistry Research Laboratory, Oxford University.
3. Drug Discovery Training Seminars: 1) Structure-Guided Drug Design;
2) Quantitative Structure-Activity Relationships (QSAR). April 1, 2004, UCSD
Extension, San Diego, CA, USA
Patent
United States Patent 20070179770:
Automatically retaining settings of computations on models of molecules for automatic use in
subsequent computations
Bolded = QSAR specific
David Gallagher, Introduction for OpenTox, 10-12 September 2008
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QSAR Consulting
CAChe Research LLC
www.CACheResearch.com
David Gallagher, Introduction for OpenTox, 10-12 September 2008
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QSAR Training Courses
Authored complete sets of Presentation slides and Laboratory exercises
for in-house customer training
David Gallagher, Introduction for OpenTox, 10-12 September 2008
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QSAR Tools & Interface Design (ProjectLeader)
David Gallagher, Introduction for OpenTox, 10-12 September 2008
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Design of Next Generation Auto-QSAR (X-SAR)
David Gallagher, Introduction for OpenTox, 10-12 September 2008
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On-line Biography for David Gallagher
http://cacheresearch.com/dag-bio.html
David Gallagher, Introduction for OpenTox, 10-12 September 2008
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