De novo drug design based on Stack-RNN with multi-objective reward-weighted sum and reinforcement learning.

Hu, Pengwei; Zou, Jinping; Yu, Jialin; Shi, Shaoping

Hu, Pengwei; Zou, Jinping; Yu, Jialin; Shi, Shaoping.

Afiliação

Hu P; Department of Mathematics, School of Mathematics and Computer Sciences, Nanchang University, Nanchang, 330031, China.
Zou J; Institute of Mathematics and Interdisciplinary Sciences, Nanchang University, Nanchang, 330031, China.
Yu J; Department of Mathematics, School of Mathematics and Computer Sciences, Nanchang University, Nanchang, 330031, China.
Shi S; Institute of Mathematics and Interdisciplinary Sciences, Nanchang University, Nanchang, 330031, China.

J Mol Model ; 29(4): 121, 2023 Mar 30.

Article em En | MEDLINE | ID: mdl-36991180

Assuntos

Desenho de Fármacos; Redes Neurais de Computação; Descoberta de Drogas; Recompensa

Palavras-chave

De novo drug; Drug design; Molecular generation; Multi-objective; Reinforcement learning

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Desenho de Fármacos / Redes Neurais de Computação Idioma: En Ano de publicação: 2023 Tipo de documento: Article

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