David Gallagher

1. 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

2. 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

3. Participant 8: David Gallagher (DG) • Independent consultant in computational chemistry and QSAR • Principal of computational chemistry software and consulting company (CAChe Research) • Previous QSAR experience: • 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. • Short profile of David Gallagher • 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

4. 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. 57-603. 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, 3026-30334. 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 19985. Prediction of physical and chemical properties by quantitative structure-property     relationships, D. A. Gallagher & C. Liang,  American Laboratory, March 19976. Computer-aided Chemistry Techniques Reveal Thermal Degradation    Mechanisms of Polymers, D. A. Gallagher, Scientific Computing and     Automation, June 1996Bolded = QSAR specific David Gallagher, Introduction for OpenTox, 10-12 September 2008

5. 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, 20073. New Insights Into Solvation Effects, Resolves An Apparent Paradox; David A. Gallagher, 2007 AIChE Annual Meeting, Salt Lake City, Nov. 5, 20074. Effects of solvation on the chemistry of amino acid complexes of copper; David Gallagher, 230th ACS National Meeting, in Washington, DC, Aug 3, 20055. Fast prescreening of agrochemical candidates for environmental risk; David Gallagher, Pacifichem 2005, Honolulu, HI., Dec 16, 20056. Cis-trans isomerization of copper (II) diglycinate, new insights from quantum chemistry; David Gallagher, Pacifichem 2005, Honolulu, HI., Dec 18, 20057. Prediction of environmental fate, remediation and toxicity by computer-aided chemistry; David Gallagher, ACS 228th National Meeting, Philadelphia, PA, Aug 22, 20048. Novel insights into reaction mechanisms from computer-aided chemistry; David Gallagher, 221st ACS National Meeting in San Diego, Apr 1, 2001Bolded = QSAR specific David Gallagher, Introduction for OpenTox, 10-12 September 2008

6. 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

7. 1. ACS Workshops: (1) QSAR, (2) Structure-guided Drug Design, (3) Reaction Modeling, Tuesday 12th September 2006, San Francisco, CA, USA2. 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, USAPatentUnited States Patent 20070179770: Automatically retaining settings of computations on models of molecules for automatic use in subsequent computationsBolded = QSAR specific Workshop Presentations (recent) David Gallagher, Introduction for OpenTox, 10-12 September 2008

8. QSAR Consulting CAChe Research LLC www.CACheResearch.com David Gallagher, Introduction for OpenTox, 10-12 September 2008

9. 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

10. QSAR Tools & Interface Design (ProjectLeader) David Gallagher, Introduction for OpenTox, 10-12 September 2008

11. Design of Next Generation Auto-QSAR (X-SAR) David Gallagher, Introduction for OpenTox, 10-12 September 2008

12. On-line Biography for David Gallagher http://cacheresearch.com/dag-bio.html David Gallagher, Introduction for OpenTox, 10-12 September 2008