Applications of Information Retrieval Methods in Computer-Aided Drug Discovery
Peter Willett · White Rose Research Online (University of Leeds, The University of Sheffield, University of York) · 2001
Measures of similarity play an important role in modern systems for textual information retrieval. This paper reviews the use of such measures for processing databases of chemical structures, which are increasing importance in the discovery of new pharmaceuticals. Methods are described for chemical similarity searching, for clusters databases of chemical substances, and for selecting structurally diverse database subsets.