CLUSMOL: A system for the conceptual clustering of molecules

Abstract

CLUSMOL is designed to conceptualize the chemist's understanding of a group of molecules, by creating taxonomic trees, in which structurally similar molecules are placed in the close leaf nodes, while the intermediary nodes represent the maximal common substructures for the leaf structures under the node. The system is tested on some antibiotics and shown to be useful for lead structure recognition in drug design.