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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)
 |
Richard
Hull, Merck
Research Laboratories, Rahway, NJ: Latent Semantic
Structure Indexing |
|
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)
|
George
Seibel,
SmithKline Beecham Pharmaceuticals, King of Prussia, PA: Extracting
Knowledge from Large High Throughput Screening Data Sets |
|
Paul
Labute,
Chemical Computing Group Inc., Montreal (www.chemcomp.com): Probability
Modelling in High Throughput Discovery |
|
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)
|
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 |
|
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)
|
Ingo
Muegge, Bayer US,
West Haven, CT: Docking and Scoring - Competitive
Tools in Drug Discovery? |
|
Leslie
Kuhn,
Michigan State University, MI: Modelling Protein and
Ligand Flexibility and Binding Site Solvation When Screening Large Databases for
Ligands |
|
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)
|
James Chen, Wyeth-Ayerst Research,
Pearl River, NY: Structure-Based
Design of Inhibitors for a Fungicide Target: Scytalone Dehydratase |
|
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)
|
Ajay,
Vertex Pharmaceuticals, Cambridge, MA: Biologically
Active Molecules that Cross the Blood Brain Barrier (BBB): Designing
Combinatorial Libraries with CNS Activity |
|
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 |
|
Sean Ekins,
Pfizer Central Research, Groton, CT: Predicting
Drug-Drug Interactions in silico |
Session:
New Developments (Ferran Sanz, I.M.I.M.,
Barcelona, chair)
|
William
Jorgensen, Yale University, New Haven, CT: Accurate Properties Predictions with a Few Powerful
Descriptors from Rapid Monte Carlo Simulations |
|
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)
|
Matthias
Rarey, GMD, Bonn: Molecular Similarity by Feature Trees: Methods and
Applications |
|
John van Drie,
Pharmacia & Upjohn, Kalamazoo, MI: The
Principle of Selectivity and Its Use in DANTE Pharmacophore Discovery |
|
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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