@article{Evangelidis2014, 
author = {Thomas Evangelidis and Lei Xie},
title = {An Integrated Workflow for Proteome-Wide Off-Target Identification and Polypharmacology Drug Design},
year = {2014},
journal = {Tsinghua Science and Technology},
volume = {19},
number = {3},
pages = {275-284},
keywords = {drug discovery, structural proteomics, polypharmacology, off-target, systems biology},
url = {https://www.sciopen.com/article/10.1109/TST.2014.6838198},
doi = {10.1109/TST.2014.6838198},
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 statistical analysis of docking scores, and electrostatic potential calculations. 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.}
}