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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)
 | Venkat
Venkatasubramanian, Purdue University, West Lafayette, IN: 'GENESYS:
An Evolutionary Hybrid Framework for Computer-Aided Products Design' |
| Dimitris
K. Agrafiotis, 3-Dimensional Pharmaceuticals, Exton, PA:
'Systems and Methods for Designing Combinatorial Chemistry Experiments' |
| Jordi
Mestres, University of Girona, Catalonia (Spain):
'Molecular-Field-Based Similarity in Drug Design' |
| Jon
Mason, Rhone Poulenc Rorer, Collegeville, PA: '3D Pharmacophores for
Molecular Similarity and Diversity Applications' |
| Hugo
Villar, Terrapin Technologies, San Francisco, CA: 'Affinity
Fingerprints: Applications and Implications for Lead Generation' |
Session
'Property Prediction' (Chair: Kate
Holloway)
| Peter
Jurs, Penn State University, University Park, PA: 'Prediction of
Chemical Properties of Organic Compounds from Molecular Structure' |
| Philip
Howard, Syracuse Research Corporation, Syracuse, NY: 'Comprehensive QSARs
for Environmental Physical Properties, Transport, and Degradation'.
|
Session
'Structure-Activity Relationships' (Chair: John Dearden)
| Christopher
Lipinski, Pfizer, Groton, CT: 'Drug Oral Absorption
Problems: Computational Alerts to Potential Poor Solubility and
Permeability' |
| William
Dunn, University of Illinois, Chicago, IL: 'A Solution to the 3D
QSAR-Problem of Treating Flexible Molecules which Can Assume Multiple
Receptor Alignments' |
| Alexander
Tropsha, University of North Carolina, Chapel Hill, NC: 'Unity
in Diversity: From QSAR to Combinatorial Chemistry' |
Session
'New Trends I' (Chair: Jeff Blaney)
| Andrew
Rusinko, Glaxo Wellcome, Research Triangle Park, NC: 'SCAM:
Statistical Classification of Molecules Using Recursive Partitioning' |
| 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)
| 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'
|
| Terry
R. Stouch, Bristol-Myers Squibb, Princeton, NJ: Toward an
Atomic-Level Understanding of Membrane Affinity: Molecular Dynamics of
Solute/Membrane Interactions' |
| 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)
| Douglas
Bristol, Laboratory of Environmental Carcinogenesis, NIH/NIEHS, Research
Triangle Park, NC: 'Approaches to Predictive Toxicology and
Toxicoinformatics' |
| 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)
| 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) |
| Tim
Clark, Computer-Chemie-Centrum, University of Erlangen, Germany:
'Quantum QSAR - Docking, Pharmacophores, and Similarity' |
| Don Abraham, Virginia Commonwealth University ' Intrinsic Activity at
the Molecular Level' |
Evening
'Wrap Up' Session (Chairs: Hershel Weintraub and Gerry Maggiora)
| 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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