公开(公告)号：EP4266317A1

公开(公告)日：2023-10-25

申请号：EP22766169.1

申请日：2022-02-28

申请人： Tencent Technology (Shenzhen) Company Limited

发明人： XU, Tingyang ,  HUANG, Junhong ,  XU, Shaoyong ,  TIAN, Li ,  CHEN, Xinde ,  LIU, Wei ,  HUANG, Junzhou ,  XUE, Ding ,  YU, Yang

IPC分类号： G16C20/50 ,  G16C20/70

摘要： Provided are a molecular structure reconstruction method and apparatus, a device, and a readable storage medium, relating to the field of machine learning. The method includes: 101: obtaining a set of structural data of a reference molecule, the reference molecule being a molecule that is active against a pre-set target, 102: performing structural separation on the obtained set of structural data to obtain a plurality of subsets of group data each corresponding to one of a plurality of molecular segment groups of the reference molecule, 103: performing feature processing on the group data of the molecular segment group to obtain a candidate segment for replacing the fragment segment, and 104: generating structural data of a reconstructed molecule based on the candidate segment and the side chain segment.