Chemoinformatics Tools for Lead Discovery

Peter Willett

University of Sheffield

Developments in combinatorial chemistry and high-throughput screening have brought about massive increases in the amounts of structural and activity data available to lead discovery programmes.  This has spurred the development of chemoinformatics, the name that is given to computational techniques that can help medicinal chemists to assimilate the resulting data explosion.  This paper begins with an overview of the types of technique that are now available to support discovery programmes, before highlighting two such techniques, virtual screening and molecular diversity analysis.  The paper concludes with a description of recent work in the author’s laboratory on new approaches to ligand-based virtual screening.