DOCK:
Applied Structure-Based Drug Design
1999
DOCK User Group Meeting
UCSF Laurel Heights
Conterence Center
San Francisco, California
April 16-17, 1999
The Molecular Design Institute of the University
of California San Francisco hosted a two day meeting organized by Professor
Irwin Kuntz to address applied structure-based drug design utilizing the
DOCK program. DOCK, developed by Professor Kuntz's group, uses database
and graph theoretic techniques to suggest molecules with good steric and
chemical complementarity to protein and nucleic acid receptors of known
structure. Applications of the technique include virtual library design
and construction and screening. Areas of current emphasis for the group
were presented and distinguished speakers from academic groups and industry
presented. All members of the DOCK community were invited to attend and
to present posters.
KEYNOTE SPEAKER
William
Jorgensen, Yale University
"Protein-Ligand Binding and Drug Optimization
via Monte Carlo Simulations"
SPEAKERS
Keith Burdick, University of California
San Francisco
Paul Charifson, Vertex
Pharmaceuticals
Renee DesJarlais, 3D
Pharmaceuticals
Jon
Ellman , University of California
Berkeley
Todd Ewing, Metaxen
Ziwei
Huang, Thomas Jefferson University
William
Jorgensen,
Yale University
I.
D. Kuntz, University of California San Francisco
Michelle
Lamb , University of California San Franicsco
Diana
Roe, Sandia National Laboratories
Brian
Shoichet, Northwestern University
Medical School
George Seibel, SmithKline
Beecham
Geoff Skillman, University of California
San Francisco
Malin Young, University of California
San Francisco
Xiaoqin Zou, University of California
San Francisco
Program
Friday, April 16
8:30-9:00AM Breakfast
Session 1 - Overview
9:00 AM -- I.D. Kuntz Welcome/Introduction
9:15 AM -- William Jorgensen Keynote
Address: "Protein-Ligand Binding and Drug Optimization via Monte Carlo
Simulations"
10:15 AM-10:45 AM Break
10:45 AM -- I.D. Kuntz "DOCK methodology:
overview and future directions"
11:30 AM -- Paul Charifson "An Evaluation
of Scoring Functions Used in Docking For Several Targets"
12:30-1:30 PM Lunch
Session 2 - Methods
1:30 PM -- Todd Ewing "Docking Flexible
Ligands with DOCK 4.0"
2:15 PM -- Brian Shoichet "Testing
New Docking Algorithms in a Well-Behaved Experimental System"
3:00 PM -- Xiaoqin Zou "Solvation
Scoring and Free Energy Calculations"
3:30-4:00 PM Break
4:00 PM -- D. C. Roe "New Directions
with CombiBUILD"
4:30 PM -- George Seibel "Cheminformatics
and the Interface Between High Throughput Synthesis and Screening"
5:00 PM -- Michelle Lamb "Library
Design for Multiple Targets"
Banquet 6:00-8:00 PM
Poster Session 8:00-9:00PM
Saturday, April 17, 1999
8:30-9:00AM Breakfast
Session 3 - Applications
9:00 AM -- Jon Ellman "Integration
of Combinatorial Chemistry and Structure-Based Design in an Academic Setting"
9:45 AM -- A.G. Skillman "UC_Select,
UC_React: Reagent Selection and Reaction Interfaces"
10:15-10:45 AM Break
10:45 AM -- René DesJarlais
"Attempts to Distinguish Orally Active from Non Orally Active Drugs"
11:15 AM -- Ziwei Huang "Drug Design
Targeting Protein-Protein Interactions in Immune Response, HIV Entry, and
Apoptosis"
12:00 PM -- Donna Hendrix "HIV Integrase
Inhibitors"
12:30-1:30 PM Lunch
UCSF MDI Scientific
Meetings Series
