Graph neural networks for automated de novo drug design-MedSci.cn

Graph neural networks for automated de novo drug design

Xiong, JC; Xiong, ZP; Chen, KX; Jiang, HL; Zheng, MY

Jiang, HL; Zheng, MY (corresponding author), Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Drug Discovery & Design Ctr, 555 Zuchongzhi Rd, Shanghai 201203, Peoples R China.; Jiang, HL; Zheng, MY (corresponding author), Univ Chinese Acad Sci, 19A Yuquan Rd, Beijing 100049, Peoples R China.

Abstract

The goal of de novo drug design is to create novel chemical entities with desired biological activities and pharmacokinetics (PK) properties. Over rec......

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Graph neural networks for automated de novo drug design

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