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Can the Energy Gap in the Protein-Ligand Binding Energy Landscape Be Used as a Descriptor in Virtual Ligand Screening?
The ranking of scores of individual chemicals within a large screening library is a crucial step in virtual screening (VS) for drug discovery. Previous studies showed that the quality of protein-ligand recognition can be improved using spectrum properties and the shape of the binding energy landscap...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Public Library of Science
2012
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3468575/ https://www.ncbi.nlm.nih.gov/pubmed/23071584 http://dx.doi.org/10.1371/journal.pone.0046532 |