Awale Mahendra, Reymond Jean-Louis
Department of Chemistry and Biochemistry, National Center of Competence in Research NCCR TransCure, University of Berne, Berne, Switzerland.
Methods Mol Biol. 2019;1888:255-272. doi: 10.1007/978-1-4939-8891-4_15.
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.
药物混杂性或多药理学是指小分子同时与多个蛋白质靶点相互作用的能力。在药物研发中，了解潜在药物分子的多药理学对于提高其疗效和安全性以及发现现有药物的新治疗潜力至关重要。在过去十年中，已经开发了几种计算方法来研究小分子的多药理学，其中许多方法可作为网络服务使用。在本章中，我们将回顾一些基于配体方法的网络工具。我们特别强调我们最近开发的多药理学浏览器（PPB）及其在寻找TRPV6钙通道新抑制剂的次要靶点方面的应用。
