MUG '00 -- 14th Daylight User Group Meeting -- 22-25 Feb 2000

Rapid 3D Similarity Searching for Scaffolds in Ring Database

David J. Wild and Eric M. Gifford
Parke-Davis Pharmaceutical Research, Ann Arbor, Michigan 48105


We have developed a system for rapid assembly and searching of 3D-searchable databases of ring templates taken from our corporate database and other sources of chemical structures. The database is generated using Daylight Toolkit programs, and is searched using a program called SAM, based on a published 3D similarity method (Atom Mapping). The system is designed to be useful for finding novel scaffolds for breaking out of known series, and to compare proposed library diversity when only a scaffold is available. We shall present an explanation of the method and examples of its use.


Daylight Chemical Information Systems, Inc.