Implementation of a System for Reagent Selection and Library Enumeration, Profiling and Design

Andrew R. Leach, John Bradshaw, Darren V.S. Green, Michael M. Hann, John J. Delany III*(

Medicines Research Centre, Glaxo Wellcome Research & Development, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, U.K.

*Daylight Chemical Information Systems, Inc. 441 Greg Ave., Santa Fe, NM 87501

We describe an integrated suite of computational tools which are used to assist in the selection of compounds for biological
assays and the design of combinatorial libraries. These functions are delivered in a platform-independent manner via a
corporate intranet and are used by computational experts and nonexperts alike. While the system was primarily designed to
be used prior to synthesis, it can also be used to provide structural information for library registration and for decoding beads
in tagged libraries. We describe a simple statistical method for monomer selection and compare it to computationally more
demanding approaches. 

Journal of Chemical Information and Computer Sciences 39,1999, 1161-1172.