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Four-body atomic potential for modeling protein-ligand binding affinity: application to enzyme-inhibitor binding energy prediction
BACKGROUND: Models that are capable of reliably predicting binding affinities for protein-ligand complexes play an important role the field of structure-guided drug design. METHODS: Here, we begin by applying the computational geometry technique of Delaunay tessellation to each set of atomic coordin...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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BioMed Central
2013
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3952120/ https://www.ncbi.nlm.nih.gov/pubmed/24564918 http://dx.doi.org/10.1186/1472-6807-13-S1-S1 |