Fusing 2D and 3D molecular graphs as unambiguous molecular descriptors for conformational and chiral stereoisomers.

Du, Wenjie; Yang, Xiaoting; Wu, Di; Ma, FenFen; Zhang, Baicheng; Bao, Chaochao; Huo, Yaoyuan; Jiang, Jun; Chen, Xin; Wang, Yang

Du, Wenjie; Yang, Xiaoting; Wu, Di; Ma, FenFen; Zhang, Baicheng; Bao, Chaochao; Huo, Yaoyuan; Jiang, Jun; Chen, Xin; Wang, Yang.

Afiliação

Du W; School of Software Engineering, University of Science and Technology of China, Hefei 230026, China.
Yang X; Suzhou Institute for Advanced Research, University of Science and Technology of China, Suzhou, Jiangsu 215123, China.
Wu D; Suzhou Institute for Advanced Research, University of Science and Technology of China, Suzhou, Jiangsu 215123, China.
Ma F; School of Computer Science and Technology, University of Science and Technology of China, Hefei 230026, China.
Zhang B; School of Software Engineering, University of Science and Technology of China, Hefei 230026, China.
Bao C; Suzhou Institute for Advanced Research, University of Science and Technology of China, Suzhou, Jiangsu 215123, China.
Huo Y; Suzhou Laboratory , Suzhou 215123, Jiangsu, China.
Jiang J; School of Chemistry and Materials Science, University of Science and Technology of China, Hefei 230026, China.
Chen X; Suzhou Institute for Advanced Research, University of Science and Technology of China, Suzhou, Jiangsu 215123, China.
Wang Y; Suzhou Institute for Advanced Research, University of Science and Technology of China, Suzhou, Jiangsu 215123, China.

Brief Bioinform ; 24(1)2023 01 19.

Article em En | MEDLINE | ID: mdl-36528804

Assuntos

Aprendizado de Máquina; Estereoisomerismo; Conformação Molecular

Palavras-chave

chiral stereoisomers; deep learning; small dataset; three-dimensional (3D) information; unambiguous molecular descriptors

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Aprendizado de Máquina Tipo de estudo: Prognostic_studies Idioma: En Revista: Brief Bioinform Assunto da revista: BIOLOGIA / INFORMATICA MEDICA Ano de publicação: 2023 Tipo de documento: Article País de afiliação: China País de publicação: Reino Unido

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