Chemical space navigation in lead discovery

Abstract

The number of new chemical entities has remained rather constant (averaging 37 per year) in the past decade, despite the multiple-fold increase in the number of compounds that are being made and tested. Chemical space requires novel methods that can handle the increasing number of potentially accessible molecules. Neighborhood behavior, as an approach to similarity, and chemical property space navigation are some of the recent advances that are discussed, in the context of lead discovery and appropriate pharmacokinetic properties.