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Quantitative Characterization of Binding Pockets and Binding Complementarity by Means of Zernike Descriptors

[Image: see text] In this work, we describe the application of the Zernike formalism to quantitatively characterize the binding pockets of two sets of biologically relevant systems. Such an approach, when applied to molecular dynamics trajectories, is able to pinpoint the subtle differences between...

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Detalhes bibliográficos
Publicado no:J Chem Inf Model
Main Authors: Di Rienzo, Lorenzo, Milanetti, Edoardo, Alba, Josephine, D’Abramo, Marco
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2020
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7997106/
https://ncbi.nlm.nih.gov/pubmed/32050068
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.9b01066
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