Harnessing free energy calculations for kinome-wide selectivity in drug discovery campaigns with a Wee1 case study

Initial and final configurations for the ligand FEP+ and protein residue mutation FEP+ simulations for "Harnessing free energy calculations for kinome-wide selectivity in drug discovery campaigns with a Wee1 case study" Knight, J.L. et al.本数据集收录了论文《借助Wee1案例研究实现药物发现项目中激酶组广谱选择性的自由能计算应用》（Knight, J.L. 等）中配体FEP+模拟与蛋白质残基突变FEP+模拟的初始构型与最终构型。