公开(公告)号：US20240395367A1

公开(公告)日：2024-11-28

申请号：US18694101

申请日：2022-09-20

Applicant: Lemon Inc.

Inventor： Yuwei YANG ,  Siqi OUYANG ,  Hao ZHOU ,  Lei LI ,  Hang LI

IPC: G16C20/50 ,  G06F30/27

Abstract: According to the embodiments of the disclosure, a method, apparatus, device, storage media, and program products for designing ligand molecules is provided. The methods described herein include: editing a first molecular structure with an editing model to determine a second molecular structure, the editing at least comprising deleting a fragment from the first molecular structure or adding a fragment to the first molecular structure; in response to determining that an evaluation of the second molecular structure is better than the first molecular structure, training the editing model based on the editing, the evaluation at least indicating binding capacity between the second molecular structure and a target molecule; and determining a target structure of the ligand molecule for the target molecule with the trained editing model and based on the second molecular structure.