Active Learning for Drug Design: A Case Study on the Plasma Exposure of Orally Administered Drugs

doi:10.1021/acs.jmedchem.1c01683

	Active Learning for Drug Design: A Case Study on the Plasma Exposure of Orally Administered Drugs
	Ding, Xiaoyu 1,2; Cui, Rongrong 3; Yu, Jie 1,2; Liu, Tiantian 1,2; Zhu, Tingfei 1,2; Wang, Dingyan 1,2; Chang, Jie 3; Fan, Zisheng 3; Liu, Xiaomeng 1,2; Chen, Kaixian 1,2,3; Jiang, Hualiang1,2,3,4 ; Li, Xutong 1,2; Luo, Xiaomin 1,2; Zheng, Mingyue 1,2,3
	2021-11-25
发表期刊	JOURNAL OF MEDICINAL CHEMISTRY (IF:6.8[JCR-2023],7.1[5-Year])
ISSN	0022-2623
EISSN	1520-4804
卷号	64 期号:22
发表状态	已发表
DOI	10.1021/acs.jmedchem.1c01683
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.
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收录类别	SCI ; SCIE
语种	英语
资助项目	National Natural Science Foundation of China[81773634] ; Tencent AI Lab Rhino-Bird Focused Research Program[JR202002]
WOS研究方向	Pharmacology & Pharmacy
WOS类目	Chemistry, Medicinal
WOS记录号	WOS:000754726000030
出版者	AMER CHEMICAL SOC
引用统计	正在获取...
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/157680
专题	生命科学与技术学院免疫化学研究所_特聘教授组_蒋华良组
通讯作者	Li, Xutong; Luo, Xiaomin; Zheng, Mingyue
作者单位	1.Chinese Acad Sci, Drug Discovery & Design Ctr, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 201203, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Nanjing Univ Chinese Med, Sch Chinese Mat Med, Nanjing 210023, 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).
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).
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).