Gordon Research Conference, 1997
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In the first week of August, the 11th Gordon Research Conference on 'QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS' took place in its traditional location in Tilton, New Hampshire. About 130 scientists, mostly from the US, but also from different European countries, as well as from Japan, Brazil, etc., met to discuss new developments in QSAR and QSAR-related modelling approaches. As for all the conferences before, the number of applicants was much larger than the number of people who could be accepted. Hershel Weintraub was the chair and Gerry Maggiora was responsible for the scientific program. Overall the lectures can be rated as good to excellent.

There were 9 sessions (from Sunday evening till Thursday evening) with a total of 21 lectures (some key references are given in addition to the titles):

Session 'Inverse QSAR and QSPR' (Chair: Hugo Kubinyi)

bullet Venkat Venkatasubramanian, Purdue University, West Lafayette, IN: 'GENESYS: An Evolutionary Hybrid Framework for Computer-Aided Products Design'
bullet Dimitris K. Agrafiotis, 3-Dimensional Pharmaceuticals, Exton, PA: 'Systems and Methods for Designing Combinatorial Chemistry Experiments'
bullet Jordi Mestres, University of Girona, Catalonia (Spain): 'Molecular-Field-Based Similarity in Drug Design'
bullet Jon Mason, Rhone Poulenc Rorer, Collegeville, PA: '3D Pharmacophores for Molecular Similarity and Diversity Applications'
bullet Hugo Villar, Terrapin Technologies, San Francisco, CA: 'Affinity Fingerprints: Applications and Implications for Lead Generation'

Session 'Property Prediction'  (Chair: Kate Holloway)

bullet Peter Jurs, Penn State University, University Park, PA: 'Prediction of Chemical Properties of Organic Compounds from Molecular Structure'
bullet Philip Howard, Syracuse Research Corporation, Syracuse, NY: 'Comprehensive QSARs for Environmental Physical Properties, Transport, and Degradation'.

Session 'Structure-Activity Relationships' (Chair: John Dearden)

bullet Christopher Lipinski, Pfizer, Groton, CT: 'Drug Oral Absorption Problems: Computational Alerts to Potential Poor Solubility and Permeability'
bullet William Dunn, University of Illinois, Chicago, IL: 'A Solution to the 3D QSAR-Problem of Treating Flexible Molecules which Can Assume Multiple Receptor Alignments'
bullet Alexander Tropsha, University of North Carolina, Chapel Hill, NC: 'Unity in Diversity: From QSAR to Combinatorial Chemistry' 

Session 'New Trends I' (Chair: Jeff Blaney)

bullet Andrew Rusinko, Glaxo Wellcome, Research Triangle Park, NC: 'SCAM: Statistical Classification of Molecules Using Recursive Partitioning'
bullet John N. Weinstein, National Cancer Institute, Bethesda, MD: 'Information-Intensive Drug Discovery for Cancer: QSAR Analysis of p53-Inverse Agents'

Session 'Membrane-Associated Phenomena' (Chair: Peter Goodford)

bullet Paul H. J. Nederkoorn, Vrije Universiteit Amsterdam (now Shell, Amsterdam, The Netherlands): 'Signal Tranduction via G Protein-Coupled Receptors: Ternary Complexes as Secondary Proton Pumps and GTP Synthases'
bullet Terry R. Stouch, Bristol-Myers Squibb, Princeton, NJ: Toward an Atomic-Level Understanding of Membrane Affinity: Molecular Dynamics of Solute/Membrane Interactions'
bullet As Leo Herbette was unable to come, the audience got the chance to hear an excellent lecture on Lipophilicity, Acidity Constants and Membrane Transport, presented by Alex Avdeef, Pion Inc., Cambridge, MA.

Session 'Toxicology Prediction' (Chair: Mark Johnson)

bullet Douglas Bristol, Laboratory of Environmental Carcinogenesis, NIH/NIEHS, Research Triangle Park, NC: 'Approaches to Predictive Toxicology and Toxicoinformatics'
bullet Gilda Loew, Molecular Research Institute, Palo Alto, CA: 'Computer-Aided Assessment of Drug Toxicity Caused by Cytochrome P450 Metabolism and Inhibition'

Session 'New Trends II' (Chair: Lisa Balbes)

bullet Paul Mezey, University of Saskatchewan, Saskatoon, Canada: 'Accurate Electron Densities of Large Molecules: Applications to QShAR' (Sh in QShAR = Shape, compare P. Mezey, Shape in Chemistry. An Introduction to Molecular Shape and Topology, VCH, 1993)
bullet Tim Clark, Computer-Chemie-Centrum, University of Erlangen, Germany: 'Quantum QSAR - Docking, Pharmacophores, and Similarity'
bullet Don Abraham, Virginia Commonwealth University ' Intrinsic Activity at the Molecular Level' 

Evening 'Wrap Up' Session (Chairs: Hershel Weintraub and Gerry Maggiora)

bullet Robert S. Pearlman, Texas University, Austin, TX (after dinner speach): 'Challenges in Computer-Aided Molecular Design'

In addition, there were about 50 posters, organized in 4 sessions (Chairs Phil Magee, Paul Seybold, Tudor Oprea and Carol Venanzi). It was an exciting conference with a very stimulating atmosphere. The lively exchange of scientific information was further supported by very active and engaged discussions after all lectures. Having participated in all QSAR Gordon Conferences (with the exception of the very first one, in 1975), I have never experienced such an active discussion before.

Hugo Kubinyi

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Last Updated: June 27, 2001

 
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