Knowledge-driven design and optimization of potent symmetric anticancer molecules: A case study on PKM2 activators

All the raw data files including 3D structures of all the 200 virtually designed palindromic and non-palindromic activators, 3D structures of top 5 palindromic and non-palindromic activators in complex with PKM2 protein, starting and ending conformations of MD simulation structures with the .tpr files for all six simulations for PDA116 and NPDA4 are available in this dataset.本数据集包含全部原始数据文件，涵盖以下内容：200个虚拟设计的回文与非回文激活剂的三维结构；与PKM2蛋白结合的排名前五的回文及非回文激活剂的三维结构；以及针对PDA116与NPDA4的全部6次分子动力学（MD）模拟的初始构象、终止构象，与对应所有模拟的.tpr格式文件。