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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...

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Detalhes bibliográficos
Main Authors: Grigoryan, Arsen V., Wang, Hong, Cardozo, Timothy J.
Formato: Artigo
Idioma:Inglês
Publicado em: Public Library of Science 2012
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3468575/
https://ncbi.nlm.nih.gov/pubmed/23071584
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1371/journal.pone.0046532
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