3D Molecular Databases in Combinatorial Chemistry

Combinatorial Chemistry is the process whereby libraries of thousands to millions of chemical composynthesized and assayed for desirable biological activity. As the range of combinatorially accessibltools will be needed to help in selecting libraries suited for a particular purpose: finding drug ledetermining functional-group specificities in a congeneric series, exploring structural patterns forflexible lead, etc. We will develop software for the rapid creation of 3D databases of compounds basconstraints, building on existing programs developed by Paul Bartlett's research group. By bundlingsoftware, we will be able to offer the first package specifically addressing the needs of combinatorsoftware will also form the basis of the development of new methods for the analysis of whole-librarCombinatorial chemistry offers the promise of significant improvements in the drug discovery and devand has attracted the attention of all major pharmaceutical companies. In this area, as well as thethis software to the discovery of novel drugs, make this a significant commercial and scientific opp