Beware of Simple Methods for Structure-Based Virtual Screening: The Critical Importance of Broader Comparisons

[Image: see text] We discuss how data unbiasing and simple methods such as protein-ligand Interaction FingerPrint (IFP) can overestimate virtual screening performance. We also show that IFP is strongly outperformed by target-specific machine-learning scoring functions, which were not considered in a...

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Detalles Bibliográficos
Autores principales: Tran-Nguyen, Viet-Khoa, Ballester, Pedro J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10015451/
https://www.ncbi.nlm.nih.gov/pubmed/36848585
http://dx.doi.org/10.1021/acs.jcim.3c00218

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10015451/
https://www.ncbi.nlm.nih.gov/pubmed/36848585
http://dx.doi.org/10.1021/acs.jcim.3c00218

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