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De novo drug design by iterative multiobjective deep reinforcement learning with graph-based molecular quality assessment
MOTIVATION: Generating molecules of high quality and drug-likeness in the vast chemical space is a big challenge in the drug discovery. Most existing molecule generative methods focus on diversity and novelty of molecules, but ignoring drug potentials of the generated molecules during the generation...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Oxford University Press
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10085518/ https://www.ncbi.nlm.nih.gov/pubmed/36961341 http://dx.doi.org/10.1093/bioinformatics/btad157 |