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J Chem Inf Model. 2014 Sep 22;54(9):2536-43. doi: 10.1021/ci500092j. Epub 2014 Aug 29.

Curation and analysis of multitargeting agents for polypharmacological modeling.

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1
Integrated Molecular Discovery Laboratory, Department of Experimental Therapeutics, University of Texas MD Anderson Cancer Center , Houston, Texas 77030, United States.

Abstract

In drug discovery and development, the conventional "single drug, single target" concept has been shifted to "single drug, multiple targets"--a concept coined as polypharmacology. For studies in this emerging field, dedicated and high-quality databases of multitargeting ligands would be exceedingly beneficial. To this end, we conducted a comprehensive analysis of the structural and chemical/biological profiles of polypharmacological agents and present a Web-based database (Polypharma). All of these compounds curated herein have been cocrystallized with more than one unique protein with intensive reports of their multitargeting activities. The present study provides more insight of drug multitargeting and is particularly useful for polypharmacology modeling. This specialized curation has been made publically available at http:/imdlab.org/polypharma/

PMID:
25133604
PMCID:
PMC4170814
DOI:
10.1021/ci500092j
[Indexed for MEDLINE]
Free PMC Article
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