Gordon Research Conference, 1999
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Summary

Since 1975, this was the 13th biannual Gordon Research Conference on Quantitative Structure-Activity Relationships. About 140 scientists (this is the upper limit for a Gordon Conference), about 70% of them from pharmaceutical industry, attended this meeting. Although the fraction of non-US participants is always below 50%, this time it was below 30%. Due to the schedule (lectures in the morning and in the evening but free time in the afternoon), there was a lot of informal discussion between all participants. Many leading experts attended the meeting; the proportion of ”newcomers” was small, as usual.

All different aspects of molecular property estimations, classical and 3D QSAR, molecular modelling, structure- and computer-aided design and chemoinformatics were addressed in the lectures. There is much progress in alignment, docking, combinatorial library design, in data mining and in drug-like property estimations. On the other hand, precise scoring functions for the evaluation of docking results are still an unsolved problem, worldwide.

As usual, a large number of participants presented posters on diverse topics. A list of the posters is most probably available from the programme chair, Kate Holloway (kate_holloway@merck.com). According with the rules of the Gordon Research Conferences, no detailed report on the content of the lectures can be given here.

Session: Data Mining and Knowledge Base Development (Jon Mason, Bristol-Myers Squibb, Princeton, NJ, chair)
bullet Richard Hull, Merck Research Laboratories, Rahway, NJ: Latent Semantic Structure Indexing
bullet Susan Bassett, BioReason, Santa Fe, NM (www.bioreason.com): Automating Knowledge Discovery for Lead Identification and Analysis from HTS

Session: QSAR Variable Selection and Improved QSAR Methods (Alex Tropsha, University of North Carolina, Chapel Hill, NC, chair)

bullet George Seibel, SmithKline Beecham Pharmaceuticals, King of Prussia, PA: Extracting Knowledge from Large High Throughput Screening Data Sets
bullet Paul Labute, Chemical Computing Group Inc., Montreal (www.chemcomp.com): Probability Modelling in High Throughput Discovery
bullet Paul Lyne, Oxford University, UK: 3D-QSAR Studies Using Self Organizing Molecular Field Analysis (SOMFA)

Session: Similarity, Diversity, and Library Design (Bob Sheridan, Merck Research Laboratories, Rahway, NJ, chair)

bullet Dora Schnur, until recently at Pharmacopeia, Princeton, NJ, now at Bristol-Myers Squibb, Princeton, NJ: Thoughts on Diverse Library Design: Activity Based Validations of Diversity Metrics
bullet Charles Reynolds, Rohm and Haas, Spring House, PA: Similarity and Diversity in the Design of Synthetic Polymer Libraries

Session: Computing Ligand-Receptor Binding Affinity (Rebecca Wade, EMBL, Heidelberg, chair)

bullet Ingo Muegge, Bayer US, West Haven, CT: Docking and Scoring - Competitive Tools in Drug Discovery?
bullet Leslie Kuhn, Michigan State University, MI: Modelling Protein and Ligand Flexibility and Binding Site Solvation When Screening Large Databases for Ligands
bullet Lakshmi Narasimhan, Warner Lambert/Parke-Davis, Ann Arbor, MI: Prediction of Free Energy of Binding for Charged Ligands Using the Linear Response Approximation Method

Session: Computer-Aided Molecular Design (Daniel Kleier, DuPont, Newark, DE, chair)

bullet James Chen, Wyeth-Ayerst Research, Pearl River, NY: Structure-Based Design of Inhibitors for a Fungicide Target: Scytalone Dehydratase
bullet Carla Mattos, North Carolina State University, Raleigh, NC: Locating Binding Sites on the Surface of a Protein

Session: The Nature of Biologically Active Molecules (Christopher Lipinski, Pfizer Central Research, Groton, CT, chair)

bullet Ajay, Vertex Pharmaceuticals, Cambridge, MA: Biologically Active Molecules that Cross the Blood Brain Barrier (BBB): Designing Combinatorial Libraries with CNS Activity
bullet Peter Swaan, Ohio State University, Columbus, OH (http://topo1.pharmacy.ohio-state.edu/swaan/swaanhome%7F.html): Direct and Indirect Modelling Approaches for Membrane Transport Proteins
bullet Sean Ekins, Pfizer Central Research, Groton, CT: Predicting Drug-Drug Interactions in silico

Session: New Developments (Ferran Sanz, I.M.I.M., Barcelona, chair)

bullet William Jorgensen, Yale University, New Haven, CT: Accurate Properties Predictions with a Few Powerful Descriptors from Rapid Monte Carlo Simulations
bullet David Goodsell, The Scripps Research Institute, La Jolla, CA: Coevolutionary Analysis of Resistance-Evading HIV-1 Protease Inhibitors 

Session: 3-D Pharmacophore Perception (Yvonne Martin, Abbott Laboratories, Abbott Park, IL)

bullet Matthias Rarey, GMD, Bonn: Molecular Similarity by Feature Trees: Methods and Applications
bullet John van Drie, Pharmacia & Upjohn, Kalamazoo, MI: The Principle of Selectivity and Its Use in DANTE Pharmacophore Discovery 
bullet Paul Finn, Prolifix, Abingdon, Oxfordshire, UK (www.prolifix.co.uk): Pharmacophore Discovery Using Inductive Logic Programming

(reported by Hugo Kubinyi)

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 Last Updated: June 27, 2001

 
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