WO2023055290A3 - 设计配体分子的方法和装置 - Google Patents

设计配体分子的方法和装置 Download PDF

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Publication number
WO2023055290A3
WO2023055290A3 PCT/SG2022/050675 SG2022050675W WO2023055290A3 WO 2023055290 A3 WO2023055290 A3 WO 2023055290A3 SG 2022050675 W SG2022050675 W SG 2022050675W WO 2023055290 A3 WO2023055290 A3 WO 2023055290A3
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molecular structure
editing
ligand molecule
basis
molecule
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PCT/SG2022/050675
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English (en)
French (fr)
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WO2023055290A2 (zh
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杨雨薇
欧阳思琦
周浩
李磊
李航
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脸萌有限公司
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Publication of WO2023055290A2 publication Critical patent/WO2023055290A2/zh
Publication of WO2023055290A3 publication Critical patent/WO2023055290A3/zh

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    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/50—Molecular design, e.g. of drugs

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  • Engineering & Computer Science (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Chemical & Material Sciences (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Health & Medical Sciences (AREA)
  • General Health & Medical Sciences (AREA)
  • Medicinal Chemistry (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Physics & Mathematics (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Computing Systems (AREA)
  • Theoretical Computer Science (AREA)
  • Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
  • Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)

Abstract

根据本公开的实施例，提供了一种用于设计配体分子的方法、装置、设备、存储介质和程序产品。在此描述的方法包括：利用编辑模型来编辑第一分子结构，以确定第二分子结构，编辑至少包括从第一分子结构中删除片段或者向第一分子结构添加片段；响应于确定第二分子结构的评价优于第一分子结构，基于编辑来训练编辑模型，评价至少指示第二分子结构与目标分子之间的结合性；以及利用经训练的编辑模型并基于第二分子结构，确定针对目标分子的配体分子的目标结构。根据本公开的实施例，能够基于自监督的方法来有效地构建配体分子，从而提高了方法的普适性。
PCT/SG2022/050675 2021-09-29 2022-09-20 设计配体分子的方法和装置 WO2023055290A2 (zh)

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CN202111154696.X 2021-09-29

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CN114530215B (zh) * 2022-02-18 2023-03-28 北京有竹居网络技术有限公司 设计配体分子的方法和装置
CN114937478B (zh) * 2022-05-18 2023-03-10 北京百度网讯科技有限公司 用于训练模型的方法、用于生成分子的方法和装置
CN117831646B (zh) * 2023-11-29 2024-09-03 重庆大学 一种基于分子片段化学空间解构的分子定向智能生成方法

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CN113838541A (zh) 2021-12-24
CN113838541B (zh) 2023-10-10

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