University
of California
San
Francisco
Year
2001
DOCK
User Group Meeting
Introducing
DOCK
5.0
UCSF Laurel Heights
Conference Center
San Francisco, CA
November 2-3, 2001
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 |
Over 100 members of the DOCK
user
community attended the Year 2001 DOCK User Group Meeting in San Francisco
on November 2-3, 2001, chaired by Professor
Irwin Kuntz. 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.
The meeting introduced DOCK 5.0, a
new object oriented version of the program that incorporates advances introduced
over the past several years by the Kuntz group in addressing issues of
free energy, scoring, and combinatorial design.  Distribution
information for DOCK5 will be posted on the web April 15, 2002.
Keynote
Address
"Classical
Electrostatics and the Docking Problem"
Anthony
Nicholls
OpenEye
Scientific Software
Speakers
Charles
Brooks, Scripps
Research Institute
Wendy Cornell,Novartis
Benoit
Roux, Cornell
University
Brian
Shoichet, Northwestern University Medical School
Matthew Stahl,
OpenEye
Scientific Software
Xiaoqin
Zou, University of Missouri
&
Natasja Brooijmans,
Hiraoki
Goda, I.D.
Kuntz,
Demetri Moustakas,
Andreas
Verras
University
of California San Francisco
|
Friday
November 2, 2001
Session 1: OVERVIEW |
|
9:00
|
Tack Kuntz - Introduction |
|
9:15
|
Anthony Nicholls - Keynote
Address "Classical Electrostatics and the Docking Problem" |
|
10:15
|
Coffee Break |
|
10:45
|
Charles Brooks - "Docking
and Scoring Protein -Ligand Pairs" |
|
11:30
|
Tack Kuntz - "Overview:
Docking Methodology and Future Directions" |
12:30 - 2:00 Lunch & Poster Session
Session 2: METHODS |
|
2:00
|
Demetri Moustakas - "Object
Oriented DOCK" |
|
2:45
|
Andreas Verras - "Libraries" |
|
3:15
|
Matthew Stahl - "Dude,
Where are my Conformers?" |
|
4:00
|
Coffee Break |
|
4:30
|
Natasja Brooijmans - "Sources
of Error" |
|
5:00
|
Wendy Cornell "Use
of DOCK to Identify Agonists/Antagonists of a Nuclear Receptor" |
|
5:30
|
Hiraoki Goda - " Binding
of Ligands to RNA Aptamers" |
6:00 - 8:00 Dinner and Informal Discussion
Saturday November
3, 2001
Session 3: CONCEPTS and COMPARISONS |
|
9:00
|
Benoit Roux - "Continuum
Models of Protein-Protein Interactions" |
|
9:45
|
Brian Shoichet - "The
Null Hypothesis" |
|
10:30
|
Coffee Break |
|
11:00
|
Xiaoqin Zou - "Pair-wise
Generalized Born Solvation" |
|
11:30
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General Discussion |
12:00 |
Lunch and Adjournment |
Figure
Created by Andreas
Verras, the meeting poster and meeting booklet cover figure illustrates
a DOCK design protocol used in studies seeking selective inhibitors for
P450 isozymes (A. Verras, I.D. Kuntz, and P. Ortiz de Montellano).
top
The UCSF
MDI Scientific Meetings Series is organized by the Corporate Scholars
Program of the Molecular Design Institute at the University of California
San Francisco. For more information about the scientific meetings series,
Institute, and Program, we invite you to visit http://mdi.ucsf.edu.
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