Computational methods for the prediction of 'drug-likeness'

Recently, one of the key trends in the pharmaceutical industry has been the integration of what have traditionally been considered 'development' activ ities into the early phases of drug discovery. The aim of this paradigm shi ft is the prompt identification and elimination of candidate molecules that are unlikely to survive later stages of discovery and development. In this review, the authors examine the growing role that is being played by compu tational methods in this filtering process, with a particular focus on the prediction of intestinal absorption and blood-brain barrier penetration.