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Gargoyles: An Open Source Graph-Based Molecular Optimization Method Based on Deep Reinforcement Learning
[Image: see text] Automatic optimization methods for compounds in the vast compound space are important for drug discovery and material design. Several machine learning-based molecular generative models for drug discovery have been proposed, but most of these methods generate compounds from scratch...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10568706/ https://www.ncbi.nlm.nih.gov/pubmed/37841174 http://dx.doi.org/10.1021/acsomega.3c05430 |