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.

公开(公告)号：US20240347142A1

公开(公告)日：2024-10-17

申请号：US18632639

申请日：2024-04-11

Applicant: Lemon Inc. ,  Beijing Youzhuju Network Technology Co., Ltd.

Inventor： Yuwei YANG ,  Xiangxin ZHOU ,  Yu BAO ,  Jiaqi GUAN

IPC: G16C20/50 ,  G16C20/30

CPC classification number: G16C20/50 ,  G16C20/30

Abstract: Embodiments of the present disclosure relate to a method and an electronic device for ligand generation. The method comprises: obtaining a trained ligand generation model, wherein the trained ligand generation model is generated based on decomposition of a ligand by modeling of atom positions, atom types, and chemical bonds; and obtaining, based on a target protein, a target ligand molecule corresponding to the target protein by using the trained ligand generation model. According to the method, the ligand generation model in the embodiments of the present disclosure considers the decomposition of the ligand and also models the chemical bonds, so that it can generate the target ligand molecule with higher affinity.

公开(公告)号：US20250111891A1

公开(公告)日：2025-04-03

申请号：US18897735

申请日：2024-09-26

Applicant: Douyin Vision Co., Ltd. ,  Lemon Inc.

Inventor： Yuwei YANG ,  Xiangxin ZHOU ,  Xiwei CHENG ,  Yu BAO

IPC: G16B15/30 ,  G06F30/27 ,  G16B15/20 ,  G16B40/20

Abstract: The embodiment of the invention provides a method, apparatus, device and storage medium for generating ligand molecules. The method comprises: determining a set of initial arms by decomposing a reference ligand molecule for a target biological target; generating a set of candidate ligand molecules based on the set of initial arms; determining a set of candidate arms corresponding to each of the set of initial arms by decomposing each of the set of candidate ligand molecules; determining a target candidate arm for each initial arm from the set of candidate arms to determine a set of target candidate arms; and generating a set of ligand molecules for the target biological target based on the set of target candidate arms. In this way, by selecting the key information (i.e., the arm) more fitting the drug design target in the drug design process as a condition, the embodiments of the present disclosure can improve the ratio of the candidate drug molecules to the drug design target.