Chemical space exploration based on recurrent neural networks: applications in discovering kinase inhibitors

Chemical space exploration based on recurrent neural networks: applications in discovering kinase inhibitors

Abstract With the rise of artificial intelligence (AI) in drug discovery, de novo molecular generation provides new ways to explore chemical space. However, because de novo molecular generation methods rely on abundant known molecules, generated molecules may have a problem of novelty. Novelty is im...

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Bibliographic Details
Main Authors: Xuanyi Li, Yinqiu Xu, Hequan Yao, Kejiang Lin
Format: Article
Language:English
Published: BMC 2020-06-01
Series:Journal of Cheminformatics
Subjects:
Recurrent neural networks
De novo molecular generation
Chemical space
Kinase inhibitors
Online Access:http://link.springer.com/article/10.1186/s13321-020-00446-3

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http://link.springer.com/article/10.1186/s13321-020-00446-3

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