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Rapid and accurate estimation of protein–ligand relative binding affinities using site-identification by ligand competitive saturation
Predicting relative protein–ligand binding affinities is a central pillar of lead optimization efforts in structure-based drug design. The site identification by ligand competitive saturation (SILCS) methodology is based on functional group affinity patterns in the form of free energy maps that may...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8246086/ https://www.ncbi.nlm.nih.gov/pubmed/34257885 http://dx.doi.org/10.1039/d1sc01781k |