公开(公告)号：US20250022547A1

公开(公告)日：2025-01-16

申请号：US18900429

申请日：2024-09-27

Applicant: Huawei Cloud Computing Technologies Co., Ltd.

Inventor： Nan Qiao ,  Xinyuan Lin ,  Ruiqing Pan ,  Zhaoping Xiong ,  Chunjie Wang

IPC: G16C20/50 ,  G16C20/30

Abstract: A molecule generation method and a related apparatus are provided. The molecule generation method includes: receiving a constraint condition entered by a user on a terminal, where the constraint condition indicates a condition that a property of a molecule needs to meet, and the property of the molecule includes any one or more of a molecular weight, water solubility, lipid solubility, bioactivity, synthesizability, a docking binding affinity for a specific molecule, a similarity to a source molecule, an included specific substructure, pharmacokinetics, and toxicity of the molecule; generating a first molecule set based on the constraint condition, where the first molecule set includes one or more molecules; and returning information about the one or more molecules in the first molecule set to the terminal. The molecule generation method is used to generate molecules, to improve efficiency and reduce costs such as time costs and manpower, material, and financial resources.