Journal
BRIEFINGS IN BIOINFORMATICS
Volume 12, Issue 4, Pages 312-326Publisher
OXFORD UNIV PRESS
DOI: 10.1093/bib/bbr011
Keywords
drug repositioning; ligand binding sites; binding site similarity; binding site comparison; drug promiscuity
Funding
- BMBF
- German Federal Ministry of Education and Research
- European Union (Ponte and PPI-Marker)
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Developing a drug de novo is a laborious and costly endeavor. Thus, the repositioning of already approved drugs for the treatment of new diseases is promising and valuable. One computational approach to repositioning exploits the structural similarity of binding sites of known and new targets. Here, we review computational methods to represent and align binding sites. We review available tools, present success stories and discuss limits of the approach.
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