与高通量筛选相比,虚拟配体筛选(VS)是用计算机程序选择化合物,预测它们与靶受体的结合情况。其关键前提是知晓蛋白-配体结合所需空间和能量的标准。本文讨论了VS的靶选择,分析和制备及如何编辑候选配体数据库。也考虑了VS运转的工具、策略、评分的精确度和结果的排序问题。 Compared with high-throughput screening, the virtual ligand screening (VS) is the selection of compounds by computer programs to predict their binding to the target receptor. The key prerequisite for this is knowing the criteria for space and energy required for protein-ligand binding. This article discusses target selection, analysis and preparation of VS and how to edit candidate ligand databases. Also considered VS running tools, strategies, scoring accuracy and sequencing results.