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Methods Mol Biol. 2019;1888:255-272. doi: 10.1007/978-1-4939-8891-4_15.

Web-Based Tools for Polypharmacology Prediction.

Author information

1
Department of Chemistry and Biochemistry, National Center of Competence in Research NCCR TransCure, University of Berne, Berne, Switzerland.
2
Department of Chemistry and Biochemistry, National Center of Competence in Research NCCR TransCure, University of Berne, Berne, Switzerland. jean-louis.reymond@dcb.unibe.ch.

Abstract

Drug promiscuity or polypharmacology is the ability of small molecules to interact with multiple protein targets simultaneously. In drug discovery, understanding the polypharmacology of potential drug molecules is crucial to improve their efficacy and safety, and to discover the new therapeutic potentials of existing drugs. Over the past decade, several computational methods have been developed to study the polypharmacology of small molecules, many of which are available as Web services. In this chapter, we review some of these Web tools focusing on ligand based approaches. We highlight in particular our recently developed polypharmacology browser (PPB) and its application for finding the side targets of a new inhibitor of the TRPV6 calcium channel.

KEYWORDS:

Drug–target interactions; Molecular fingerprints; Polypharmacology; Similarity searching; Target prediction

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