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Chemical space exploration based on recurrent neural networks: applications in discovering kinase inhibitors

Li, XY; Xu, YQ; Yao, HQ; Lin, KJ

Yao, HQ; Lin, KJ (corresponding author), China Pharmaceut Univ, Sch Pharm, Dept Med Chem, 24 Tongjiaxiang, Nanjing 210009, Peoples R China.

JOURNAL OF CHEMINFORMATICS, 2020; 12 (1):

Abstract

With the rise of artificial intelligence (AI) in drug discovery, de novo molecular generation provides new ways to explore chemical space. However, be......

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