STRUCTURE/PROPERTIES CORRELATION WITH MEMBRANE AFFINITY PROFILE

摘要

A method and system for implementing discovery research is described. Pharmacokinetic and other relevant properties of proposed biologically active drug substances are estimated based at least in part on empirically defined correlations of structures/properties of biologically effective known substances with their respective affinities for multiple membrane mimetic surfaces. Computer implemented structure similarity or substructure searching coupled with use of a database including compound structures values corresponding to drug affinities for membrane mimetic surfaces, and pharmacokinetic data provides a powerful tool for discovery research.