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公开(公告)号：EP3888091A1
公开(公告)日：2021-10-06
申请号：EP19817177.9
申请日：2019-11-29
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公开(公告)号：EP4354447A2
公开(公告)日：2024-04-17
申请号：EP24160073.3
申请日：2019-11-29
IPC分类号： G16B40/20
摘要： A computer-implemented method of training a machine learning model to learn ligand binding similarities between protein binding sites is disclosed. The method comprises inputting to the machine learning model: a representation of a first binding site; a representation of a second binding site, wherein the representations of the first and second binding sites comprise structural information; and a label comprising an indication of ligand binding similarity between the first binding site and the second binding site. The method also comprises outputting from the machine model a similarity indicator based on the representations of the first and second binding sites; performing a comparison between the similarity indicator and the label; and updating the machine learning model based on the comparison.
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公开(公告)号：EP4354447A3
公开(公告)日：2024-06-19
申请号：EP24160073.3
申请日：2019-11-29
摘要： A computer-implemented method of training a machine learning model to learn ligand binding similarities between protein binding sites is disclosed. The method comprises inputting to the machine learning model: a representation of a first binding site; a representation of a second binding site, wherein the representations of the first and second binding sites comprise structural information; and a label comprising an indication of ligand binding similarity between the first binding site and the second binding site. The method also comprises outputting from the machine model a similarity indicator based on the representations of the first and second binding sites; performing a comparison between the similarity indicator and the label; and updating the machine learning model based on the comparison.
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