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Direct steering of de novo molecular generation with descriptor conditional recurrent neural networks

Kotsias, PC; Arus-Pous, J; Chen, HM; Engkvist, O; Tyrchan, C; Bjerrum, EJ

Bjerrum, EJ (corresponding author), AstraZeneca, BioPharmaceut R&D, Discovery Sci, Hit Discovery, Gothenburg, Sweden.

NATURE MACHINE INTELLIGENCE, 2020; 2 (5): 254

Abstract

Deep learning has acquired considerable momentum over the past couple of years in the domain of de novo drug design. Here, we propose a simple approac......

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