Bio for David A. Gallagher, C.Chem.
David studied chemistry at the University of Kent at Canterbury in England and at the University of London. He was one of the founding members of the CAChe Group in 1989, that developed the award-winning computer-aided chemistry tool, the CAChe WorkSystem, for experimental chemists and biochemists. David has continued to be active in the application and development of computational chemistry methods while working for Tektronix, Oxford Molecular, Fujitsu, and CAChe Research.
Professional Experience (summary)
2006 President & CEO, CAChe Research LLC, Portland, Oregon, USA
2000 VP, Sales & Mktg. for CAChe Group, Fujitsu, USA
1998 Scientific Consultant to CCS, Fujitsu Ltd. Japan
1995 VP, Director of Asia Pacific Sales, Oxford Molecular Inc. USA
1991 VP, Director of Sales for CAChe Scientific Inc. USA
1989 Sales & Marketing Manager, CAChe Group, Tektronix Inc., USA
Research Project
OpenTox – an EC funded FP7 Research Project (1 September 2008 – 2011)
OpenTox is a EC funded project to create an open source framework and unified
access to toxicity data and QSAR (quantitative structure-activity relationships)
models with supporting validation and interpretation. OpenTox will address
aspects of the REACH legislation and will extend access to non-animal-testing
methods for toxicologists and other scientists who are not experts in QSAR.
Selected Publications
1. Collaborative development of predictive toxicology applications, B. Hardy et al,
Journal of Cheminformatics 2010, 2:7, Aug 2010 (doi:10.1186/1758-2946-2-7)
2. New Insights into the Chemistry of Amino Acid Complexes of Copper, L. Borer,
D. Gallagher, ChemBioNews, July 2005, 15.1
3. Predicting Environmental Remediation Rates, David A. Gallagher, Today’s
Chemist at Work, Oct 2001, p. 57-60
4. 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
5. 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
6. Prediction of physical and chemical properties by quantitative structure-property
relationships, D. A. Gallagher & C. Liang, American Laboratory, March 1997
7. Computer-aided Chemistry Techniques Reveal Thermal Degradation
Mechanisms of Polymers, D. A. Gallagher, Scientific Computing and
Automation, June 1996
Oral Presentations at ACS & AIChE Meetings (also referenced on ACS page)
1. Cocrystals & APIs: Latest Advances in 'in Silico' Methods for Predicting
Cocrystal Coformers, David A Gallagher et al, ACS San Francisco, August
10th, 2014
2. 'in Silico' Methods for Predicting Cocrystal Coformers and Their Properties,
David A Gallagher et al, AIChE San Francisco, November 5, 2013
3. OpenTox: In Silico Toxicity Prediction for Chemical Safety, *David A Gallagher,
Sunil Chawla, Barry Hardy, AIChE Minneapolis, 17 October 2011
4. The Benefits of Using Computational Modeling In the Classroom to Complement
Experiment, David A Gallagher, AIChE Minneapolis, 19th October 2011
5. OpenTox: An open-source web-service platform for toxicity prediction
David A Gallagher, Sunil Chawla, et al, ACS Ananheim, 30th March 30, 2011
6. The Paradigm Shift From 'in Vitro' to 'in Silico' Experimentation, Offers Important
New Benefits for Education, David A. Gallagher, Nov 2010 AIChE Salt Lake City
7. Apparent paradox resolved by new insights from quantum chemistry, David A.
Gallagher, Pacifichem Honolulu, Dec 18, 2010
8. Visualization of computational models provides novel insights that aid
understanding of physical and chemical properties, and so complement
experiment, David A. Gallagher, Pacifichem Honolulu, Dec 19, 2010
9. A picture is worth a thousand test-tubes: Visualization of computational models
provides novel insights that aid understanding of physical and chemical
properties, David A. Gallagher, March 2010: ACS, San Francisco
10. Quantum Chemistry Simulation of the Condensed Phase Reactions of
Bisglycinato Copper(II), Overturns Accepted Theory, David A. Gallagher,
November 2009: AIChE, Nashville, TN.
11. Virtual Experiments and Graphical Insights Into Thermodynamics, David A.
Gallagher, November 9, 2009, AIChE, Nashville, TN.
12. A Review of Computational Methods for Predicting Environmental Transport and
Fate, David A. Gallagher, AIChE, Philadelphia. November 2008
13. Using Computational Methods to Design Experiments, David A. Gallagher,
AIChE, Philadelphia. November 2008
14. Pre-screening for environmentally-important properties through computational
chemistry, David A Gallagher, ACS/AIChE Meeting, New Orleans, April 8, 2008
15. Understanding The Fundamental Phenomena That Influence Physical Properties
And Fluid Thermodynamics; David A. Gallagher, 2007 AIChE Annual Meeting,
Salt Lake City, Nov. 6, 2007
16. New Insights Into Solvation Effects, Resolves An Apparent Paradox; David A.
Gallagher, 2007 AIChE Annual Meeting, Salt Lake City, Nov. 5, 2007
17. Effects of solvation on the chemistry of amino acid complexes of copper;
David Gallagher, 230th ACS National Meeting, in Washington, DC, Aug 3, 2005
18. Fast prescreening of agrochemical candidates for environmental risk; David
Gallagher, Pacifichem 2005, Honolulu, HI., Dec 16, 2005
19. Cis-trans isomerization of copper (II) diglycinate, new insights from quantum
chemistry; David Gallagher, Pacifichem 2005, Honolulu, HI., Dec 18, 2005
20. Prediction of environmental fate, remediation and toxicity by computer-aided
chemistry; David Gallagher, ACS 228th National Meeting, Philadelphia, PA,
Aug 22, 2004
21. Novel insights into reaction mechanisms from computer-aided chemistry;
David Gallagher, 221st ACS National Meeting in San Diego, Apr 1, 2001
Selected Workshop Presentations
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
David studied chemistry at the University of Kent at Canterbury in England and at the University of London. He was one of the founding members of the CAChe Group in 1989, that developed the award-winning computer-aided chemistry tool, the CAChe WorkSystem, for experimental chemists and biochemists. David has continued to be active in the application and development of computational chemistry methods while working for Tektronix, Oxford Molecular, Fujitsu, and CAChe Research.
Professional Experience (summary)
2006 President & CEO, CAChe Research LLC, Portland, Oregon, USA
2000 VP, Sales & Mktg. for CAChe Group, Fujitsu, USA
1998 Scientific Consultant to CCS, Fujitsu Ltd. Japan
1995 VP, Director of Asia Pacific Sales, Oxford Molecular Inc. USA
1991 VP, Director of Sales for CAChe Scientific Inc. USA
1989 Sales & Marketing Manager, CAChe Group, Tektronix Inc., USA
Research Project
OpenTox – an EC funded FP7 Research Project (1 September 2008 – 2011)
OpenTox is a EC funded project to create an open source framework and unified
access to toxicity data and QSAR (quantitative structure-activity relationships)
models with supporting validation and interpretation. OpenTox will address
aspects of the REACH legislation and will extend access to non-animal-testing
methods for toxicologists and other scientists who are not experts in QSAR.
Selected Publications
1. Collaborative development of predictive toxicology applications, B. Hardy et al,
Journal of Cheminformatics 2010, 2:7, Aug 2010 (doi:10.1186/1758-2946-2-7)
2. New Insights into the Chemistry of Amino Acid Complexes of Copper, L. Borer,
D. Gallagher, ChemBioNews, July 2005, 15.1
3. Predicting Environmental Remediation Rates, David A. Gallagher, Today’s
Chemist at Work, Oct 2001, p. 57-60
4. 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
5. 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
6. Prediction of physical and chemical properties by quantitative structure-property
relationships, D. A. Gallagher & C. Liang, American Laboratory, March 1997
7. Computer-aided Chemistry Techniques Reveal Thermal Degradation
Mechanisms of Polymers, D. A. Gallagher, Scientific Computing and
Automation, June 1996
Oral Presentations at ACS & AIChE Meetings (also referenced on ACS page)
1. Cocrystals & APIs: Latest Advances in 'in Silico' Methods for Predicting
Cocrystal Coformers, David A Gallagher et al, ACS San Francisco, August
10th, 2014
2. 'in Silico' Methods for Predicting Cocrystal Coformers and Their Properties,
David A Gallagher et al, AIChE San Francisco, November 5, 2013
3. OpenTox: In Silico Toxicity Prediction for Chemical Safety, *David A Gallagher,
Sunil Chawla, Barry Hardy, AIChE Minneapolis, 17 October 2011
4. The Benefits of Using Computational Modeling In the Classroom to Complement
Experiment, David A Gallagher, AIChE Minneapolis, 19th October 2011
5. OpenTox: An open-source web-service platform for toxicity prediction
David A Gallagher, Sunil Chawla, et al, ACS Ananheim, 30th March 30, 2011
6. The Paradigm Shift From 'in Vitro' to 'in Silico' Experimentation, Offers Important
New Benefits for Education, David A. Gallagher, Nov 2010 AIChE Salt Lake City
7. Apparent paradox resolved by new insights from quantum chemistry, David A.
Gallagher, Pacifichem Honolulu, Dec 18, 2010
8. Visualization of computational models provides novel insights that aid
understanding of physical and chemical properties, and so complement
experiment, David A. Gallagher, Pacifichem Honolulu, Dec 19, 2010
9. A picture is worth a thousand test-tubes: Visualization of computational models
provides novel insights that aid understanding of physical and chemical
properties, David A. Gallagher, March 2010: ACS, San Francisco
10. Quantum Chemistry Simulation of the Condensed Phase Reactions of
Bisglycinato Copper(II), Overturns Accepted Theory, David A. Gallagher,
November 2009: AIChE, Nashville, TN.
11. Virtual Experiments and Graphical Insights Into Thermodynamics, David A.
Gallagher, November 9, 2009, AIChE, Nashville, TN.
12. A Review of Computational Methods for Predicting Environmental Transport and
Fate, David A. Gallagher, AIChE, Philadelphia. November 2008
13. Using Computational Methods to Design Experiments, David A. Gallagher,
AIChE, Philadelphia. November 2008
14. Pre-screening for environmentally-important properties through computational
chemistry, David A Gallagher, ACS/AIChE Meeting, New Orleans, April 8, 2008
15. Understanding The Fundamental Phenomena That Influence Physical Properties
And Fluid Thermodynamics; David A. Gallagher, 2007 AIChE Annual Meeting,
Salt Lake City, Nov. 6, 2007
16. New Insights Into Solvation Effects, Resolves An Apparent Paradox; David A.
Gallagher, 2007 AIChE Annual Meeting, Salt Lake City, Nov. 5, 2007
17. Effects of solvation on the chemistry of amino acid complexes of copper;
David Gallagher, 230th ACS National Meeting, in Washington, DC, Aug 3, 2005
18. Fast prescreening of agrochemical candidates for environmental risk; David
Gallagher, Pacifichem 2005, Honolulu, HI., Dec 16, 2005
19. Cis-trans isomerization of copper (II) diglycinate, new insights from quantum
chemistry; David Gallagher, Pacifichem 2005, Honolulu, HI., Dec 18, 2005
20. Prediction of environmental fate, remediation and toxicity by computer-aided
chemistry; David Gallagher, ACS 228th National Meeting, Philadelphia, PA,
Aug 22, 2004
21. Novel insights into reaction mechanisms from computer-aided chemistry;
David Gallagher, 221st ACS National Meeting in San Diego, Apr 1, 2001
Selected Workshop Presentations
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
CAChe Research
Computer-Aided Chemistry & Biochemistry
Computer-Aided Chemistry & Biochemistry