Exploring compound promiscuity patterns and multi-target activity spaces.

Comput Struct Biotechnol J

Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany.

Published: June 2014

Compound promiscuity is rationalized as the specific interaction of a small molecule with multiple biological targets (as opposed to non-specific binding events) and represents the molecular basis of polypharmacology, an emerging theme in drug discovery and chemical biology. This concise review focuses on recent studies that have provided a detailed picture of the degree of promiscuity among different categories of small molecules. In addition, an exemplary computational approach is discussed that is designed to navigate multi-target activity spaces populated with various compounds.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3962225PMC
http://dx.doi.org/10.5936/csbj.201401003DOI Listing

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