From Mon Mar 10 08:30:00 EST 1997
Date: Mon, 10 Mar 1997 08:30:01 -0500
From: Richard Gillilan <richard@TC.Cornell.EDU>
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Subject: 97.04.24 CTC Docking Workshop

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                  Flexible Ligand Docking for Drug Design
                         April 24 - 26, 1997


  The Cornell Theory Center (CTC) will hold a workshop on the use of
Monte Carlo methods for predicting the conformations of small ligands 
bound to proteins. Class size will be limited to 12 to allow each
participant to work on an SGI workstation. The workshop will be highly
practical in nature, focusing on how to run the RESEARCH docking
package, a Monte Carlo-based docking code created at the University
of Alberta. The RESEARCH algorithm was highly successful at the recent 
CASP2 competition for structure prediction (
The format will be short lectures delivered by the authors of RESEARCH 
interspersed with periods of laboratory time. Worked examples will be 
provided for those who do not wish to bring their own data. A huge variety
of test ligands will be available via the NCI 3D structural database

An experimental virtual reality interface to RESEARCH will be available
for use in CTC's Visual Insight Zone, a state-of-the-art
immersive interactive graphics environment.


Trevor Hart and Steven Ness
Department of Medical Microbiology and Immunology
Univeristy of Alberta, Canada

Richard Gillilan
Cornell Theory Center
Ithaca, NY

The workshop will cover

      o Molecular force fields: a practical guide
        (including an intro to CTC's automatic assignment 
         library for the recently published MMFF94 force field)

      o Introduction to molecular docking

      o Analysis of data and prediction

      o Docking with genetic algorithms

      o Database screening

      o Virtual reality (hands-on)

Participants are encouraged to bring their own data sets. Consulting
staff will be available to assist researchers in their projects. The
licenses for home-institution or corporate use of the RESEARCH package may
be purchased from the authors.  Contact Trevor Hart
( for details.


Attendees are responsible for their own hotel reservations and meals.
Paid parking is available on campus, but walking or use of the shuttle
or bus service, where available, is strongly recommended. We have reserved a
block of rooms at the Best Western. If you want one, tell them you are
with the "Theory Center Docking Workshop." Please make your
reservation before April 1, 1997 if possible.

Sheraton Inn (>3mi)
One Sheraton Drive, Ithaca
FAX: 607/257-3998

Statler Hotel (1 block away)
Cornell University Campus
FAX: 607/257-6432

Collegetown Motor Lodge (10 minutes walking)
312 College Avenue, Ithaca
FAX: 607/272-3542

Best Western University Inn (about 1 mile)
East Hill Plaza, Rt. 393 and Judd Falls Road,
Ithaca 607/272-6100
FAX: 607/272-1518

To Apply

Due to restricted space, registration for this workshop is limited. The
completed application form, along with payment, must be received by
Thursday March 27, 1997. Applications will be accepted after this date if
openings still remain. Local researchers may charge the registration
fee to the appropriate Cornell University account number.
Applications that do not include payment cannot be accepted.
Payment checks will be returned promptly to applicants not accepted
due to overenrollment.

Payment scale, payable to Cornell University:

Academic participants: $70
Corporate Partnership Program members: $250
Other corporate participants: $350

Notification will made upon receipt of your application with payment.

Flexible Ligand Docking

Name __________________________________

Institution ______________________________

Address ________________________________

Phone _____________  Fax _________________

Preferred e-mail address ___________________

Do you have a current Theory Center account: __no __yes;
my userid is:__ __ (e.g., RS/6000 Cluster, etc.)

Do you have a pending allocation request: __no __yes

Social Security Number: ___________________
(required to set up new supercomputer accounts)

List special needs: ________________________
(e.g., mobility impaired)

Account number to charge: _________________
(Cornell applicants only)

Academic discipline _______________________
(e.g., mathematical sciences, geosciences, chemical engineering)

Status (check all that apply):

__ Academic
__ Undergraduate Student
__ Graduate Student
__ Postdoctoral
__ Faculty
__ Smart Node Consultant
__ Smart Node Advisor
__ Other (explain): ________________________

__ Corporate/Commercial
__ Research staff
__ Other (explain): ________________________
__ Name of Firm: _________________________

Indicate which of the following best describes you (optional):

__ African American
__ Caucasian
__ Asian American
__ Hispanic American
__ Native American or Alaskan Native
__ Other (please specify) ____________________

This application form and payment must be received by March 27, 1997

Send to:

Kathy Shippos
Workshop Assistant
Cornell Theory Center
424 Rhodes Hall
Ithaca, NY 14853-3801
(607) 254-8640

All trade names referenced are trademarks or registered trademarks of their
respective companies.