EXPLORING COMPOUND PROMISCUITY PATTERNS AND MULTI-TARGET ACTIVITY SPACES
Ye Hu, Disha Gupta‐Ostermann, Jürgen Bajorath · Computational and Structural Biotechnology Journal · 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.