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Chemical space exploration based on recurrent neural networks: applications in discovering kinase inhibitors
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 important i...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7278228/ https://www.ncbi.nlm.nih.gov/pubmed/33430983 http://dx.doi.org/10.1186/s13321-020-00446-3 |