Assessing How Residual Errors of Scoring Functions Correlate to Ligand Structural Features

Scoring functions (SFs) are ubiquitous tools for early stage drug discovery. However, their accuracy currently remains quite moderate. Despite a number of successful target-specific SFs appearing recently, up until now, no ideas on how to systematically improve the general scope of SFs have been for...

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Detalles Bibliográficos
Autores principales: Shulga, Dmitry A., Shaimardanov, Arslan R., Ivanov, Nikita N., Palyulin, Vladimir A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9739603/
https://www.ncbi.nlm.nih.gov/pubmed/36499344
http://dx.doi.org/10.3390/ijms232315018

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9739603/
https://www.ncbi.nlm.nih.gov/pubmed/36499344
http://dx.doi.org/10.3390/ijms232315018

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