ImmtorLig_DB

Virtual screening (VS) is an integral part of chemoinformatics and computer-aided drug design (CADD) that aims to streamline the process of drug discovery. ImmtorLig_DB is a repertoire of 5000 novel small molecules, screened from ZINC database and ranked using structure based virtual screening (SBVS) against 25 immune receptors which play a pivotal role in defending and initiating the activation of immune system.虚拟筛选（Virtual Screening, VS）是化学信息学与计算机辅助药物设计（Computer-Aided Drug Design, CADD）的核心组成部分，旨在优化药物发现的整体流程。ImmtorLig_DB是一套收录5000种新型小分子的数据集，该数据集源自ZINC数据库（ZINC database），并通过基于结构的虚拟筛选（Structure-Based Virtual Screening, SBVS）针对25种在机体免疫防御及免疫系统激活启动环节中发挥关键作用的免疫受体完成了排序。