A flexible data-free framework for structure-based de novo drug design with reinforcement learning

Contemporary structure-based molecular generative methods have demonstrated their potential to model the geometric and energetic complementarity between ligands and receptors, thereby facilitating the design of molecules with favorable binding affinity and target specificity. Despite the introductio...

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Detalles Bibliográficos
Autores principales: Du, Hongyan, Jiang, Dejun, Zhang, Odin, Wu, Zhenxing, Gao, Junbo, Zhang, Xujun, Wang, Xiaorui, Deng, Yafeng, Kang, Yu, Li, Dan, Pan, Peichen, Hsieh, Chang-Yu, Hou, Tingjun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10631243/
https://www.ncbi.nlm.nih.gov/pubmed/37969589
http://dx.doi.org/10.1039/d3sc04091g

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10631243/
https://www.ncbi.nlm.nih.gov/pubmed/37969589
http://dx.doi.org/10.1039/d3sc04091g

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