Active Learning for Drug Design: A Case Study on the Plasma Exposure of Orally Administered Drugs
文献类型：期刊论文
| 作者 | Ding, Xiaoyu2,3; Cui, Rongrong1; Yu, Jie2,3; Liu, Tiantian2,3; Zhu, Tingfei2,3; Wang, Dingyan2,3; Chang, Jie1; Fan, Zisheng1; Liu, Xiaomeng2,3; Chen, Kaixian1,2,3
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| 刊名 | JOURNAL OF MEDICINAL CHEMISTRY
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| 出版日期 | 2021-11-25 |
| 卷号 | 64期号:22页码:16838-16853 |
| ISSN号 | 0022-2623 |
| DOI | 10.1021/acs.jmedchem.1c01683 |
| 通讯作者 | Li, Xutong(lixutong@simm.ac.cn) ; Luo, Xiaomin(xmluo@simm.ac.cn) ; Zheng, Mingyue(myzheng@simm.ac.cn) |
| 英文摘要 | The success of artificial intelligence (AI) models has been limited by the requirement of large amounts of high-quality training data, which is just the opposite of the situation in most drug discovery pipelines. Active learning (AL) is a subfield of AI that focuses on algorithms that select the data they need to improve their models. Here, we propose a two-phase AL pipeline and apply it to the prediction of drug oral plasma exposure. In phase I, the AL-based model demonstrated a remarkable capability to sample informative data from a noisy data set, which used only 30% of the training data to yield a prediction capability with an accuracy of 0.856 on an independent test set. In phase II, the AL-based model explored a large diverse chemical space (855K samples) for experimental testing and feedback. Improved accuracy and new highly confident predictions (50K samples) were observed, which suggest that the model's applicability domain has been significantly expanded. |
| WOS关键词 | MOLECULAR-PROPERTIES ; PHARMACOKINETIC DATA ; IN-VITRO ; PREDICTION ; UNCERTAINTY ; DISCOVERY ; FRAMEWORK ; HUMANS ; SYSTEM |
| 资助项目 | Shanghai Municipal Science and Technology Major Project ; National Natural Science Foundation of China[81773634] ; Tencent AI Lab Rhino-Bird Focused Research Program[JR202002] |
| WOS研究方向 | Pharmacology & Pharmacy |
| 语种 | 英语 |
| WOS记录号 | WOS:000754726000030 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/300412]  |
| 专题 | 新药研究国家重点实验室 |
| 通讯作者 | Li, Xutong; Luo, Xiaomin; Zheng, Mingyue |
| 作者单位 | 1.Nanjing Univ Chinese Med, Sch Chinese Mat Med, Nanjing 210023, Peoples R China 2.Chinese Acad Sci, Drug Discovery & Design Ctr, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 201203, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 4.ShanghaiTech Univ, Sch Life Sci & Technol, Shanghai 200031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ding, Xiaoyu,Cui, Rongrong,Yu, Jie,et al. Active Learning for Drug Design: A Case Study on the Plasma Exposure of Orally Administered Drugs[J]. JOURNAL OF MEDICINAL CHEMISTRY,2021,64(22):16838-16853. |
| APA | Ding, Xiaoyu.,Cui, Rongrong.,Yu, Jie.,Liu, Tiantian.,Zhu, Tingfei.,...&Zheng, Mingyue.(2021).Active Learning for Drug Design: A Case Study on the Plasma Exposure of Orally Administered Drugs.JOURNAL OF MEDICINAL CHEMISTRY,64(22),16838-16853. |
| MLA | Ding, Xiaoyu,et al."Active Learning for Drug Design: A Case Study on the Plasma Exposure of Orally Administered Drugs".JOURNAL OF MEDICINAL CHEMISTRY 64.22(2021):16838-16853. |
入库方式： OAI收割
来源：上海药物研究所
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