Schrödinger药物虚拟筛选流程模块在大学生物和化学信息学教学中的应用

白启峰,张洋,靳玲玲,姚小军

Applying Virtual Drug Screening Workflow Module of Schrödinger into College Bioinformatics and Chemoinformatics Teaching

Qifeng BAI,Yang ZHANG,Lingling JIN,Xiaojun YAO

表1 虚拟筛选的结果(单位：kJ∙mol−1)

ZINC ID Docking score XP GScore MM/GBSA ZINC35902489 -39.560 -39.560 -365.405 ZINC04944393 -48.258 -48.325 -106.725 ZINC17086419 -48.325 -48.329 -105.119 ZINC06753004 -52.292 -54.216 -101.847 ZINC96117293 -49.894 -50.154 -93.809 ZINC67804008 -46.735 -50.175 -91.492