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Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term
Scoring functions are important components in molecular docking for structure-based drug discovery. Traditional scoring functions, generally empirical- or force field-based, are robust and have proven to be useful for identifying hits and lead optimizations. Although multiple highly accurate deep le...
| Autores principales: | , , , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Oxford University Press
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9116214/ https://www.ncbi.nlm.nih.gov/pubmed/35289359 http://dx.doi.org/10.1093/bib/bbac051 |