The Importance of Bioactivation in Computer-Guided Drug Repositioning. Why the Parent Drug is Not Always Enough

ALAN TALEVI

Current Topics in Medicinal Chemistry

BENTHAM SCIENCE PUBL LTD

Lugar: Oak Park; Año: 2016 vol. 16 p. 2078 - 2087

1568-0266

Although bioactivation is a well-documented process and the role of active metabolite in the drug discovery process has long been recognized, drug metabolites are usually neglected in virtual screening campaigns oriented to drug repositioning. The present article discusses different issues related to the negligence of the active metabolites in virtual screening campaigns, including an overview of the essential aspects of drug biotransformation and a summary of computational approaches that can provide solutions to those issues. Some valuable computational resources connected with this topic are also overviewed.