Enzyme dynamics and binding free energy predictions: Optimizing a suitable workflow for Hematopoietic Progenitor Kinase 1 (HPK1) using Flare FEP Poster pdf
Applying Flare FEP to accurately capture ligand binding affinities for G protein-coupled receptors (GPCRs) Poster pdf
虚拟筛选——从CB1结合剂中筛选出对CB2具有选择性的先导化合物 Case study | 2 min read 本研究演示了如何分析起点并正确对虚拟筛选进行分级挑选,从而对化合物进行识别、选择和优先级排序。