Out-of-the-box deep learning prediction of pharmaceutical properties by broadly learned knowledge-based molecular representations-MedSci.cn

Out-of-the-box deep learning prediction of pharmaceutical properties by broadly learned knowledge-based molecular representations

Shen, WX; Zeng, X; Zhu, F; Wang, YL; Qin, C; Tan, Y; Jiang, YY; Chen, YZ

Jiang, YY (corresponding author), Tsinghua Univ, Tsinghua Shenzhen Int Grad Sch, State Key Lab Chem Oncogen, Shenzhen, Peoples R China.; Chen, YZ (corresponding author), Natl Univ Singapore, Bioinformat & Drug Design Grp, Dept Pharm, Singapore, Singapore.; Chen, YZ (corresponding author), Natl Univ Singapore, Ctr Computat Sci & Engn, Singapore, Singapore.

Abstract

Successful deep learning critically depends on the representation of the learned objects. Recent state-of-the-art pharmaceutical deep learning models ......

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Out-of-the-box deep learning prediction of pharmaceutical properties by broadly learned knowledge-based molecular representations

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