Learning to SMILES: BAN-based strategies to improve latent representation learning from molecules.

Wu, Cheng-Kun; Zhang, Xiao-Chen; Yang, Zhi-Jiang; Lu, Ai-Ping; Hou, Ting-Jun; Cao, Dong-Sheng

Wu, Cheng-Kun; Zhang, Xiao-Chen; Yang, Zhi-Jiang; Lu, Ai-Ping; Hou, Ting-Jun; Cao, Dong-Sheng.

Affiliation

Wu CK; State Key Laboratory of High-Performance Computing, College of Computer, National University of Defense Technology, China.
Zhang XC; The College of Computer, National University of Defense Technology, China.
Yang ZJ; Xiangya School of Pharmaceutical Sciences, Central South University, Hunan, China.
Lu AP; Institute for Advancing Translational Medicine in Bone and Joint Diseases, School of Chinese Medicine, Hong Kong Baptist University, Hong Kong.
Hou TJ; College of Pharmaceutical Sciences, Zhejiang University, China.
Cao DS; Xiangya School of Pharmaceutical Sciences, Central South University, China.

Brief Bioinform ; 22(6)2021 11 05.

Article in En | MEDLINE | ID: mdl-34427296

Subject(s)

Cheminformatics/methods; Deep Learning; Drug Discovery/methods; Software; Algorithms; Drug Development; Research Design

Key words

SMILES; attention mechanism; data augmentation; deep learning; drug discovery

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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Software / Drug Discovery / Deep Learning / Cheminformatics Type of study: Prognostic_studies Language: En Journal: Brief Bioinform Journal subject: BIOLOGIA / INFORMATICA MEDICA Year: 2021 Document type: Article Affiliation country: China Country of publication: United kingdom

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