MERMAID: an open source automated hit-to-lead method based on deep reinforcement learning

Abstract The hit-to-lead process makes the physicochemical properties of the hit molecules that show the desired type of activity obtained in the screening assay more drug-like. Deep learning-based molecular generative models are expected to contribute to the hit-to-lead process. The simplified mole...

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Autores principales: Daiki Erikawa, Nobuaki Yasuo, Masakazu Sekijima
Formato: article
Lenguaje:EN
Publicado: BMC 2021
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Acceso en línea:https://doaj.org/article/25b685331a2b4355b8bd8e12c68c8c7d
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