Optimization of Cavity-Based Negative Images to Boost Docking Enrichment in Virtual Screening

[Image: see text] Molecular docking is a key in silico method used routinely in modern drug discovery projects. Although docking provides high-quality ligand binding predictions, it regularly fails to separate the active compounds from the inactive ones. In negative image-based rescoring (R-NiB), th...

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Detalles Bibliográficos
Autores principales: Kurkinen, Sami T., Lehtonen, Jukka V., Pentikäinen, Olli T., Postila, Pekka A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8889583/
https://www.ncbi.nlm.nih.gov/pubmed/35133138
http://dx.doi.org/10.1021/acs.jcim.1c01145

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8889583/
https://www.ncbi.nlm.nih.gov/pubmed/35133138
http://dx.doi.org/10.1021/acs.jcim.1c01145

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