A NEW DEFINITION OF MOLECULAR SIMILARITY BASED ON SEMANTIC RELATION OF 3D STRUCTURES
Yuan Shen · Jisuanji yu yingyong huaxue · 1999
The usefulness of similarity models in many fields of chemistry stimulated a number of the researchers to make great efforts on finding relevant definitions of molecular similarity. A new definition of molecular similarity is proposed, based on the semantic relation of 3D structures of molecules. First, we divide the 3D structures into fragments (3D substructures) which can characterize the structural features of molecule. These fragments constitute a metric space in which the molecular similarity can be measured. Then we define the molecular similarity based on semantic relation between these fragments in the space. This novel method is illustrated by calculation of the molecular similarities of 16 five\|carbon alcohols.