From chemistry-request@ccl.net Wed Jan 23 14:37:39 1991
Date: Wed, 23 Jan 91 12:18:27 CST
From: berkley@wubs.wustl.edu (Berkley Shands)
To: chemistry@ccl.net
Subject: Request for Molecules
Status: RO

	Constrained Search, a pharmacophore based molecular modelling
program, has been shown to be 300 to 1,200 times faster than SYBYL V5.3
(TRIPOS Associates), running the ACE (Angiotensin Converting Enzyme) series.
With recent advances in theory and algorithms, the runtimes to fully examine
all 71 current members of this series at 4 degrees does not exceed 170 seconds.
(3 rotatable bonds up to 10 rotatable bonds, a speedup exceeding 57,000 X).
We therefore need to find additional series of molecules to continue our
development. We have examined the TRH series of 19 molecules (6 rotatable bonds
each at 4 degrees) in 48 clock hours.

	If you have a non-proprietary 3, 4, or 5 point (or more :-) )
pharmacophore series of molecules and would be willing to share them with us,
please E-MAIL your reply to "berkley@wucs1.wustl.edu".
or berkley@wunet.wustl.edu (bitnet).

Constrained Search is NOT a commercial product, but a research tool
in use by The Center For Molecular Design, Washington University,
St. Louis, Mo. 63130.
For a reference to "Constrained Search" see the Journal of Computer Aided
Molecular Design, 3(1989)3-21.

	Berkley Shands
	Department Of Computer Science
	Campus Box 1045
	Bryan Hall, room 509
	St. Louis, Mo. 63130-4899

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