- 专利标题: FILTERING ARTIFICIAL INTELLIGENCE DESIGNED MOLECULES FOR LABORATORY TESTING
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申请号: US16880021申请日: 2020-05-21
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公开(公告)号: US20210366580A1公开(公告)日: 2021-11-25
- 发明人: Payel Das , Flaviu Cipcigan , Kahini Wadhawan , Inkit Padhi , Enara C Vijil , Pin-Yu Chen , Aleksandra Mojsilovic , Tom D.J. Sercu , Cicero Nogueira dos Santos
- 申请人: International Business Machines Corporation
- 申请人地址: US NY Armonk
- 专利权人: International Business Machines Corporation
- 当前专利权人: International Business Machines Corporation
- 当前专利权人地址: US NY Armonk
- 主分类号: G16C20/70
- IPC分类号: G16C20/70 ; G16H50/20 ; G16H70/40 ; G16H50/50 ; G16H10/40 ; G16H70/60 ; G06F30/27
摘要:
Techniques for filtering artificial intelligence (AI)-designed molecules for laboratory testing provided. According to an embodiment, computer implemented method can comprise selecting, by a system operatively coupled to a processor, a first subset of AI-designed molecules from a set of AI-designed molecules as candidate pharmaceutical agents based on classification of the AI-designed molecules using one or more classifiers. The method further comprises selecting, by the system, a second subset of the candidate pharmaceutical agents for wet laboratory testing based on evaluation of molecular interactions between the candidate pharmaceutical agents and one or more biological targets using one or more computer simulations.