Abstract

Although bioactivation is a well-documented process and the role of active metabolites in the drug discovery field has long been recognized, drug metabolites are usually ignored in virtual screening campaigns oriented to drug repositioning. The present article discusses different issues related to overlooking 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.

Keywords: Drug metabolome, Virtual Screening, In silico Screening, Drug repositioning, Computer-guided drug repositioning, Human metabolome database, Bioactivation.

Graphical Abstract