Molecular Modeling Group, SIB Swiss Institute of Bioinformatics, University of Lausanne, Quartier UNIL-Sorge, Bâtiment Amphipole, CH-1015 Lausanne, Switzerland.
Department of Oncology UNIL-CHUV, University of Lausanne, Ludwig Institute for Cancer Research, Route de la Corniche 9A, CH-1066 Epalinges, Switzerland.
Nucleic Acids Res. 2022 Jan 7;50(D1):D1382-D1390. doi: 10.1093/nar/gkab1047.
At several stages of drug discovery, bioisosteric replacement is a common and efficient practice to find new bioactive chemotypes or to optimize series of molecules toward drug candidates. The critical steps consisting in selecting which molecular moiety should be replaced by which other chemical fragment is often relying on the expertise of specialists. Nowadays, valuable support can be obtained through the wealth of dedicated structural and knowledge data. The present article details the update of SwissBioisostere, a database of >25 millions of unique molecular replacements with data on bioactivity, physicochemistry, chemical and biological contexts extracted from the literature and related resources. The content of the database together with analysis and visualization capacities is freely available at www.swissbioisostere.ch.
在药物发现的多个阶段，生物等排替换是一种常见且有效的实践方法，可用于寻找新的具有生物活性的化学型或针对候选药物对分子系列进行优化。选择哪些分子部分应该被哪些其他化学片段替换的关键步骤通常依赖于专家的专业知识。如今，可以通过大量专用的结构和知识数据获得有价值的支持。本文详细介绍了 SwissBioisostere 的更新，这是一个包含超过 2500 万个独特分子替换的数据库，其中包含从文献和相关资源中提取的关于生物活性、物理化学、化学和生物学背景的信息。该数据库的内容以及分析和可视化功能可在 www.swissbioisostere.ch 上免费获得。
