David Gallagher

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David Gallagher. Review of recent QSAR related experience for OpenTox 10 - 12 August 2008 Basel, Switzerland. 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. - PowerPoint PPT Presentation

Text of David Gallagher

  • David GallagherReview of recent QSAR related experience for OpenTox

    10 - 12 August 2008Basel, Switzerland

  • David Gallagher Grew up in Bristol, EnglandStudied chemistry in Canterbury, UKPostgraduate at RHC London UniversityWorked in Portland, Oregon, USA most of last 20 years

  • 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 & consulting1989-2006: 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

  • 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, Todays 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 specificScientific Publications (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 specificPresentations at ACS & AIChE Meetings (recent)

  • 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, USAApril 8, 2008 Handouts available on request

  • 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 computations

    Bolded = QSAR specificWorkshop Presentations (recent)

  • QSAR ConsultingCAChe Research LLCwww.CACheResearch.com

  • QSAR Training CoursesAuthored complete sets of Presentation slides and Laboratory exercisesfor in-house customer training

  • QSAR Tools & Interface Design (ProjectLeader)

  • Design of Next Generation Auto-QSAR (X-SAR)

  • On-line Biography for David Gallagherhttp://cacheresearch.com/dag-bio.html

    David is the founder and principal of CAChe Research LLC. CAChe Research offers a range of computational chemistry consulting services including QSAR, as well as computational chemistry software sales and support. David has worked with healthcare companies in the USA on QSAR projects.From 1995 to the present, David has presented numerous training courses and seminars on QSAR, at commercial enterprises, Universities, and meetings of the American Chemical Society. The entire presentations and laboratory exercises have been created and maintained by David.ProjectLeader is a commercial product that was first released in 1994. In his product marketing capacity between 1994 and 2004, David has worked on the design and integration of QSAR tools and capabilities, with a focus on the human interface and ease of use, particularly for non-QSAR experts.X-SAR is a commercial QSAR (SW) tool project that is still under development and unreleased. It is intended for both expert and novice QSAR users. Since 2004, David has been working towards the goal of designing one button QSAR using automation and artificial intelligence techniques. Although, this project is company confidential, most of the ideas it uses are not.