Design of chemical libraries with potentially bioactive moleculesapplying a maximum common substructure concept

摘要

Success in small molecule screening relies heav-ily on the preselection of compounds. Here, we present astrategy for the enrichment of chemical libraries with poten substructures typically occurring in bioactive compoundswere identified using the World Drug Index. Availability ofcompounds containing the selected substructures was analibraries were assembled. Compounds containing reactive,undesired functional groups were omitted. Using a diversity filter for both physico-chemical properties and the substructure composition, the compounds of all the sublibrarieswere ranked.