Predicting chemical structure using reinforcement learning with a stack-augmented conditional variational autoencoder.

Kim, Hwanhee; Ko, Soohyun; Kim, Byung Ju; Ryu, Sung Jin; Ahn, Jaegyoon

Kim, Hwanhee; Ko, Soohyun; Kim, Byung Ju; Ryu, Sung Jin; Ahn, Jaegyoon.

Afiliação

Kim H; Department of Computer Science and Engineering, Incheon National University, Incheon, 22012, Republic of Korea.
Ko S; GenesisEgo, Seoul, 04382, Republic of Korea.
Kim BJ; UBLBio Corporation, Suwon, 16679, Republic of Korea.
Ryu SJ; UBLBio Corporation, Suwon, 16679, Republic of Korea.
Ahn J; Department of Computer Science and Engineering, Incheon National University, Incheon, 22012, Republic of Korea. jgahn@inu.ac.kr.

J Cheminform ; 14(1): 83, 2022 Dec 09.

Article em En | MEDLINE | ID: mdl-36494855

Palavras-chave

Conditional Variational AutoEencoder; De novo drug design; Raf kinases; Reinforcement learning; Sorafenib

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Revista: J Cheminform Ano de publicação: 2022 Tipo de documento: Article

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