Path: utzoo!attcan!utgpu!jarvis.csri.toronto.edu!mailrus!uwm.edu!wuarchive!wugate!berkley From: berkley@wugate.wustl.edu (Berkley Shands) Newsgroups: sci.bio Subject: Molecules Wanted Keywords: Active Analog, Active Site Geometry, Sybyl Message-ID: <242@wugate.wustl.edu> Date: 26 Sep 89 13:31:58 GMT Distribution: usa Organization: Washington University (St. Louis) Lines: 29 (Line eater repost) Wanted: Any series of molecules formerly or currently being used in an Active Analog analysis. Reason: The Washington University Center for Molecular Design has some research quality software for performing molecular searches. We need to expand our set of benchmarks with this software. Our only benchmark series today is a set of 28 Angiotensin Converter Enzyme Inhibitors (ACE). When compared against the SYBYL (TM) product (V3.4), CONSTRAINED SEARCH is 1,200 times faster in a standard 10 degree scan. At a 6 degree scan factor, the software exceeds 64,000 times faster. With multiprocessing added, a factor of 10^7 times faster is possible. This effectively makes drug design interactive. A uniform scan factor of 3 degrees on the ACE series (from 3 to 9 rotatable bonds) took 11 hours on a VAX 3600. If you have any series of molecules that you can send us to benchmark, or are simply interested in learning more about this research please contact - Berkley Shands Department of Computer Science Washington University campus box 1045, Bryan 509 #1 Brookings Drive St. Louis, Mo 63130-4899 berkley@wunet.wustl.edu (bitnet) berkley@wucs1.wustl.edu (internet)