Using macromolecular electron densities to improve the enrichment of active compounds in virtual screening

The quest for effective virtual screening algorithms is hindered by the scarcity of training data, calling for innovative approaches. This study presents the use of experimental electron density (ED) data for improving active compound enrichment in virtual screening, supported by ED’s ability to ref...

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Detalles Bibliográficos
Autores principales: Ma, Wenzhi, Zhang, Wei, Le, Yuan, Shi, Xiaoxuan, Xu, Qingbo, Xiao, Yang, Dou, Yueying, Wang, Xiaoman, Zhou, Wenbiao, Peng, Wei, Zhang, Hongbo, Huang, Bo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10444862/
https://www.ncbi.nlm.nih.gov/pubmed/37608192
http://dx.doi.org/10.1038/s42004-023-00984-5

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10444862/
https://www.ncbi.nlm.nih.gov/pubmed/37608192
http://dx.doi.org/10.1038/s42004-023-00984-5

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