Institute of Biochemistry and Biophysics PAS , Pawińskiego 5a, 02-106 Warsaw, Poland.
J Chem Inf Model. 2014 Jan 27;54(1):347-54. doi: 10.1021/ci400587f. Epub 2014 Jan 3.
DiSCuS, a "Database System for Compound Selection", has been developed. The primary goal of DiSCuS is to aid researchers in the steps subsequent to generating high-throughput virtual screening (HTVS) results, such as selection of compounds for further study, purchase, or synthesis. To do so, DiSCuS provides (1) a storage facility for ligand-receptor complexes (generated with external programs), (2) a number of tools for validating these complexes, such as scoring functions, potential energy contributions, and med-chem features with ligand similarity estimates, and (3) powerful searching and filtering options with logical operators. DiSCuS supports multiple receptor targets for a single ligand, so it can be used either to evaluate different variants of an active site or for selectivity studies. DiSCuS documentation, installation instructions, and source code can be found at http://discus.ibb.waw.pl .
已开发出“化合物筛选数据库系统”（DiSCuS）。DiSCuS 的主要目标是帮助研究人员在生成高通量虚拟筛选（HTVS）结果后进行后续步骤，例如选择化合物进行进一步研究、购买或合成。为此，DiSCuS 提供了 (1) 配体-受体复合物的存储设施（使用外部程序生成），(2) 多种用于验证这些复合物的工具，如评分函数、潜在能量贡献以及配体相似性估计的药物化学特性，以及 (3) 具有逻辑运算符的强大搜索和过滤选项。DiSCuS 支持单个配体的多个受体靶标，因此它既可以用于评估活性位点的不同变体，也可以用于选择性研究。DiSCuS 的文档、安装说明和源代码可以在 http://discus.ibb.waw.pl 找到。
