Molecular
Recognition in Drug Design: Docking and Scoring
UCSF Laurel Heights
Conterence Center
San Francisco, California
February 6-7, 1998
On February 6-7, 1998, one hundred
and forty distinguished scientists from academia and industry met in San
Francisco to address two of the most challenging questions in using computation
effectively for structure-based drug design: docking (What is the correct
position for a ligand in a macromolecular site?) and scoring (What is the
free energy of association of the ligand with the macromolecule?) The meeting,
chaired by Professor Peter
Kollman, was sponsored by the UCSF Department of Pharmaceutical Chemistry,
the MDI and CSP. Dr. Josh Boger, President
and CEO of Vertex Pharmaceuticals, presented the keynote address. Poster
sessions provided the opportunity for all who attended to present their
recent results.
Keynote
Speaker
Joshua
Boger, President and CEO of Vertex Pharmaceuticals
"Recognizing
a Drug"
Speakers
Joshua Boger, Vertex
Pharmaceuticals
Jeff Blaney, Metaphorics
Fred
Cohen, University of California San Francisco
Chris Culberson, Merck
Ken
Dill, University of California San Franicsco
Barry
Honig, Columbia University
Ajay Jain
Peter
Kollman, University of California San Francisco
I.D.
Kuntz, University of California San Francisco
Mill Lambert, Glaxo
Wellcome
Andrew Leach, Glaxo
Wellcome
Thomas
Lengauer, GMD-German National Research Center for Information Technology
Peter Grootenhuis, NV
Organon
Pieter Stouten, DuPont
Merck
Gennady Verkhivker, Agouron
Pharmaceuticals
Pat Walters, Vertex
Pharmaceuticals
Presentations
November 5, 1998
PeterKollman (Chair): Welcome
Joshua Boger "Recognizing a Drug"
Fred Cohen "Parasites and Proteases
- Structure-Based Drug Design"
Ken Dill: "Modeling Solvation and
Biomolecule Conformational Change"
Jeff Blaney "Conformationally Flexible
Ligand-Receptor Docking"
Ajay Jain "Empirical Surface-Based
Approaches to Docking and Scoring Small Moleculare for Drug Design"
Andrew Leach: "What is the Role
of Molecular Docking in the Era of Combinatorial Chemistry and High Throughput
Screening"
Thomas Lengauer "Fast Biomolecular
Docking Based Discrete Modeling"
Gennady Verkhivker "Universalities
in Molecular Recognition and Protein Folding Mechanisms: Lead Discovery
in Structure-Based Drug Design by Navigating Binding Energy Landscapes"
November 6, 1998
Tack Kuntz "Docking
and Scoring"
Peter Grootenhuis "Design,
Docking and Scoring of Thrombin Inhibitors"
Peter Kollman "The
Use of Molecular Dynamics as a Scoring Approach in Structre-Based Molecular
Design"
Pieter Stouten "Virtual
High Throughput Screening Using Genetic Algorithms"
Barry Honig "Binding
Free Energy Calculations as a Guide in Docking and Binding Site Identification"
Mill Lambert "Using
Incremental Growth Procedures and Continuum Solvation Models in Structure-Based
Drug Discovery"
Chris Culberson "NMR
Studies of Novel Inhibitors Bound to Farnesyl-Protein Transferase"
Pat Walters "Needles
and Haystacks - Strategies for Structure-Based Lead Discovery"
Poster
sessions provided the opportunity for all to present their recent results.
Poster
Image
Modeling Image by Mats Eriksson
and Jed Pitera (Kollman group) reveals the non nucleoside binding pocket
of HIV-1 reverse transcriptase in complex with the inhibitor 8Cl-TIBO.
top
Sponsors
The meeting gratefully acknowledges the
financial support of Amgen, ArQule,
Berlex
Biosciences, Bristol-Myers Squibb,
DuPont
Merck Pharmaceutical Company,
Genentech,
Hoffman-LaRoche,
Molecular Simulations, Inc.,
Oxford
Molecular Group, Parke-Davis,
Procter
& Gamble, and Tripos, Inc.
UCSF
MDI Scientific Meetings Series
