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...

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Detalles Bibliográficos
Autores principales: Erikawa, Daiki, Yasuo, Nobuaki, Suzuki, Takamasa, Nakamura, Shogo, Sekijima, Masakazu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
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

Internet

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

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