Transfer Learning for Drug Discovery

Cai，Chenjing1; Wang，Shiwei2; Xu，Youjun3; Zhang，Weilin4; Tang，Ke5; Ouyang，Qi1,6; Lai，Luhua1,3; Pei，Jianfeng1

2020-08-27

10.1021/acs.jmedchem.9b02147

JOURNAL OF MEDICINAL CHEMISTRY   影响因子和分区

0022-2623

1520-4804

The data sets available to train models for in silico drug discovery efforts are often small. Indeed, the sparse availability of labeled data is a major barrier to artificial-intelligence-assisted drug discovery. One solution to this problem is to develop algorithms that can cope with relatively heterogeneous and scarce data. Transfer learning is a type of machine learning that can leverage existing, generalizable knowledge from other related tasks to enable learning of a separate task with a small set of data. Deep transfer learning is the most commonly used type of transfer learning in the field of drug discovery. This Perspective provides an overview of transfer learning and related applications to drug discovery to date. Furthermore, it provides outlooks on the future development of transfer learning for drug discovery.

SCI

英语

其他

National Natural Science Foundation of China[21673010][21633001] ; National Science and Technology Major Project "Key New Drug Creation and Manufacturing Program", China[2018ZX09711002] ; Ministry of Science and Technology of China[2016YFA0502303]

Pharmacology & Pharmacy

Chemistry, Medicinal

WOS:000566757500004

AMER CHEMICAL SOC

CHEMISTRY

2-s2.0-85090078516

Scopus

1.Center for Quantitative Biology,Academy for Advanced Interdisciplinary Studies,Peking University,100871,China
2.PTN Graduate Program,Academy for Advanced Interdisciplinary Studies,Peking University,100871,China
3.BNLMS and Peking-Tsinghua Center for Life Sciences at the College of Chemistry and Molecular Engineering,Peking University,100871,China
4.Beijing Intelligent Pharma Technology Co.,Ltd.,100083,China
5.Department of Computer Science and Engineering,Southern University of Science and Technology,Shenzhen,518055,China
6.State Key Laboratory for Artificial Microstructures and Mesoscopic Physics,School of Physics,Peking University,100871,China

Cai，Chenjing,Wang，Shiwei,Xu，Youjun,et al. Transfer Learning for Drug Discovery[J]. JOURNAL OF MEDICINAL CHEMISTRY,2020,63(16):8683-8694.

Cai，Chenjing.,Wang，Shiwei.,Xu，Youjun.,Zhang，Weilin.,Tang，Ke.,...&Pei，Jianfeng.(2020).Transfer Learning for Drug Discovery.JOURNAL OF MEDICINAL CHEMISTRY,63(16),8683-8694.

Cai，Chenjing,et al."Transfer Learning for Drug Discovery".JOURNAL OF MEDICINAL CHEMISTRY 63.16(2020):8683-8694.