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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| 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 |