Exploring Compound Promiscuity Patterns and Multi-Target Activity Spaces

Ye Hu,Disha Gupta-Ostermann,J. Bajorath

Published 2014 in Computational and Structural Biotechnology Journal

ABSTRACT

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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