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Autonomous molecule generation using reinforcement learning and docking to develop potential novel inhibitors
We developed a computational method named Molecule Optimization by Reinforcement Learning and Docking (MORLD) that automatically generates and optimizes lead compounds by combining reinforcement learning and docking to develop predicted novel inhibitors. This model requires only a target protein str...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7744578/ https://www.ncbi.nlm.nih.gov/pubmed/33328504 http://dx.doi.org/10.1038/s41598-020-78537-2 |