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LigGrep: a tool for filtering docked poses to improve virtual-screening hit rates
Structure-based virtual screening (VS) uses computer docking to prioritize candidate small-molecule ligands for subsequent experimental testing. Docking programs evaluate molecular binding in part by predicting the geometry with which a given compound might bind a target receptor (e.g., the docked “...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7656723/ https://www.ncbi.nlm.nih.gov/pubmed/33292486 http://dx.doi.org/10.1186/s13321-020-00471-2 |