Li Qingliang, Shah Salim
Department of Biochemistry and Molecular and Cellular Biology, Georgetown University Medical Center, 3900 Reservoir Road, N.W., Washington, DC, 20057, USA.
Methods Mol Biol. 2017;1558:111-124. doi: 10.1007/978-1-4939-6783-4_5.
Structure-based virtual screening (SBVS) is a computational approach used in the early-stage drug discovery campaign to search a chemical compound library for novel bioactive molecules against a certain drug target. It utilizes the three-dimensional (3D) structure of the biological target, obtained from X-ray, NMR, or computational modeling, to dock a collection of chemical compounds into the binding site and select a subset of these compounds based on the predicted binding scores for further biological evaluation. In the present work, we illustrate the basic process of conducting a SBVS with examples using freely accessible tools and resources.
基于结构的虚拟筛选（SBVS）是一种用于早期药物发现活动的计算方法，用于在化学化合物库中搜索针对特定药物靶点的新型生物活性分子。它利用从X射线、核磁共振或计算建模获得的生物靶点的三维（3D）结构，将一组化学化合物对接至结合位点，并根据预测的结合分数选择这些化合物的一个子集进行进一步的生物学评估。在本工作中，我们使用可免费获取的工具和资源，通过实例说明进行基于结构的虚拟筛选的基本过程。
