[摘要]：We introduce fragment formal concept anal. (FragFCA) to study complex relationships between fragments in active compds. taking potency information into account. Fragment combinations that are unique to active or highly potent compds. or that are shared by mols. having different or overlapping activity profiles are systematically identified using chem. intuitive queries of varying complexity. The methodol. is applied to analyze fragment distributions in antagonists of seven G protein coupled receptor targets and identify signature fragments. Pairs or triplets of mol. fragments are found to be most specific for different activity profiles and compd. potency levels. In addn., we demonstrate the ability of FragFCA to identify selective hits in high-throughput screening data sets.
