AI for Drug Discovery - Tag - Xiaopeng Xuhttps://xu-xp.com/tags/ai-for-drug-discovery/AI for Drug Discovery - Tag - Xiaopeng XuHugo -- gohugo.ioenxiaopeng.xu@kaust.edu.sa (Xiaopeng Xu)xiaopeng.xu@kaust.edu.sa (Xiaopeng Xu)Sat, 06 Nov 2021 00:00:00 +0000AI 在药物研发中的应用（讲座）https://xu-xp.com/posts/ai_in_drugs_lecture/Sat, 06 Nov 2021 00:00:00 +0000xiaopeng.xu@kaust.edu.sa (Xiaopeng Xu)https://xu-xp.com/posts/ai_in_drugs_lecture/<h2 id="总结">总结</h2> <p>这个讲座，对于系统认识 AI 药物设计领域非常有帮助。核心的流程包括：生成、活性评估+RL、成药性筛选+RL、合成、测试、反馈。其中，生成用 AI model，评估用物理模型+AI，合成可以通过计算 retro-syntehsis path 来实现，测试用 AI 实验室，反馈是对实验结果做分析。</p>AI 在药物研发中的应用https://xu-xp.com/posts/ai_in_drugs/Thu, 15 Apr 2021 00:00:00 +0000xiaopeng.xu@kaust.edu.sa (Xiaopeng Xu)https://xu-xp.com/posts/ai_in_drugs/Response to: AI has dispointed on Covid

Geeks piled in when the pandemic broke but great promise has not been fulfilled.

Need:

  • Data & Method

Result

  • CS: ChEMBL

  • Wet lab: Examining the data from the ChEMBL SARS-CoV-2 drug repurposing screens

Sources of data: Instrumental to the development of ML algorithms

  • Frank et al., In vitro screening of a FDA approved chemical library reveals potial inhibitors of SARS-CoV-2 replication

  • Tesia et al., Discovery of synergistic and antagonistic drug combinations against SARS-CoV-2 in vitro

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