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...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2020-06-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | http://link.springer.com/article/10.1186/s13321-020-00446-3 |