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Molecular Design Method Using a Reversible Tree Representation of Chemical Compounds and Deep Reinforcement Learning
[Image: see text] Automatic design of molecules with specific chemical and biochemical properties is an important process in material informatics and computational drug discovery. In this study, we designed a novel coarse-grained tree representation of molecules (Reversible Junction Tree; “RJT”) for...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9472278/ https://www.ncbi.nlm.nih.gov/pubmed/35960209 http://dx.doi.org/10.1021/acs.jcim.2c00366 |