Patent ID: 6377895
Filing Date: 2002-04-23
Classification: B01J,C07K,C40B,G16B,G16C

Abstract:
A method for planning the generation of a combinatorial chemistry library without performing a chemical synthesis comprising:(a) selecting criteria for the members of a target combinatorial chemistry library which is to be prepared using a combinatorial reaction series having a plurality of stages, each stage utilizing one or more synthons from a set of potential synthons, each synthon making a contribution to a member of the library; (b) entering said selected criteria into a computer-implemented system comprising a knowledge base containing rules for synthon selection; (c) automatically generating a representation of a combinatorial chemistry library proposed to meet the criteria selected in (a); (d) evaluating said representation, without performing a chemical synthesis, to determine the degree to which the members of the represented combinatorial chemistry library meet the criteria selected in (a); (e) updating said knowledge base as a function of said evaluating; (f) repeating steps (c) through (e) until the target combinatorial chemistry library members are fully identified.