CAChe Research
   Computer-Aided Chemistry & Biochemistry
                               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


    United States Patent 20070179770:  Automatically retaining settings of
    computations on models of molecules for automatic use in subsequent
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