CASTELO: clustered atom subtypes aided lead optimization—a combined machine learning and molecular modeling method

BACKGROUND: Drug discovery is a multi-stage process that comprises two costly major steps: pre-clinical research and clinical trials. Among its stages, lead optimization easily consumes more than half of the pre-clinical budget. We propose a combined machine learning and molecular modeling approach...

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Detalles Bibliográficos
Autores principales: Zhang, Leili, Domeniconi, Giacomo, Yang, Chih-Chieh, Kang, Seung-gu, Zhou, Ruhong, Cong, Guojing
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BioMed Central 2021
Materias:
Research
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8218488/
https://www.ncbi.nlm.nih.gov/pubmed/34157976
http://dx.doi.org/10.1186/s12859-021-04214-4

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8218488/
https://www.ncbi.nlm.nih.gov/pubmed/34157976
http://dx.doi.org/10.1186/s12859-021-04214-4

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