Christofferson Andrew J, Huang Niu
National Institute of Biological Sciences, Beijing, People Republic of China.
Methods Mol Biol. 2012;819:187-95. doi: 10.1007/978-1-61779-465-0_13.
Structure-based virtual screening is a useful computational technique for ligand discovery. To systematically evaluate different docking approaches, it is important to have a consistent benchmarking protocol that is both relevant and unbiased. Here, we describe the designing of a benchmarking data set for docking screen assessment, a standard docking screening process, and the analysis and presentation of the enrichment of annotated ligands among a background decoy database.
基于结构的虚拟筛选是一种用于配体发现的有用计算技术。为了系统地评估不同的对接方法，拥有一个既相关又无偏差的一致基准测试协议非常重要。在此，我们描述了用于对接筛选评估的基准数据集的设计、标准对接筛选过程，以及在背景诱饵数据库中注释配体富集的分析和呈现。
