Hit Expansion using Substructure Search, Virtual Screening & Free Energy Perturbation

Identification of commercially available chemical analogs of primary hits previously crystallized in complex with the zinc finger ubiquitin binding domain (Zf-UBD) of USP5 and prioritization of chemical analogues by free energy perturbation (FEP).本数据集涵盖两项核心工作：一是鉴定此前已与泛素特异性蛋白酶5（USP5）的锌指泛素结合结构域（Zf-UBD）共结晶的初始命中化合物的市售化学类似物；二是通过自由能微扰（FEP）对该类化学类似物进行优先级排序。