Paper Info
Title
An integrated workflow for proteome-wide off-target identification and polypharmacology drug design
Abstract
Polypharmacology, which focuses on designing drugs to target multiple receptors, has emerged as a new paradigm in drug discovery. To rationally design multi-target drugs, it is fundamental to understand protein-ligand interactions on a proteome scale. We have developed a Proteome-wide Off-target Pipeline POP that integrates ligand binding site analysis, protein-ligand docking, the statistic analysis of docking scores, and electrostatics potential calculation. The utility of POP is demonstrated by a case study, in which the molecular mechanism of anti-cancer effect of Nelfinavir is hypothesized. By combining structural proteome-wide off-target identification and systems biology, it is possible for us to correlate drug perturbations with clinical outcomes.
Year
DOI
Venue
2012
10.1109/BIBMW.2012.6470348
BIBM Workshops
Keywords
DocType
Citations 
protein-ligand interaction,drug perturbation,statistic analysis,Proteome-wide Off-target Pipeline POP,integrated workflow,protein-ligand docking,ligand binding site analysis,drug discovery,proteome-wide off-target identification,anti-cancer effect,polypharmacology drug design,docking score,multi-target drug
Conference
0
PageRank 
References 
Authors
0.34
0
4
Name
Order
Citations
PageRank
Philip E. Bourne11995388.17
Thomas Evangelidis210.73
Lei Xie344139.48
Li Xie416921.63