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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| 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 |