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	Provedor de dados Repositório Alice (2) Autor MAZONI, I. (2) NESHICH, G. (2) BORRO, L. (1) JARDINE, J. G. (1) MANCINI, A. L. (1) MINARDI, R. C. de M. (1) NESHICH, I. A. P. (1) RIBEIRO, C. (1) SANTORO, M. M. (1) SILVEIRA, C. H. da (1) TOGAWA, R. C. (1) YANO, I. H. (1) Mais... Palavra-chave Binding properties (2) Binding affinity prediction model (1) Complexo proteína-ligante (1) Empiric nonparametric predictive model (1) Enzimas (1) Enzymes (1) Interações entre proteína e ligantes (1) Interface Forming Residues (1) Modelagem (1) Modelos (1) Models (1) Plataforma Sting (1) Propriedades ligantes (1) Proteases (1) Protein-ligand complex (1) Mais... Tipo do documento Artigo em periódico indexado (ALICE) (1) Resumo em anais de congresso (ALICE) (1) Ano 2016 (1) 2010 (1) País Brazil (2) Idioma Inglês (2)		Ordenar por:  Relevância Autor Título Ano Registros recuperados: 2 Primeira ... 1 ... Última Analysis of binding properties and specificity through identification of the interface forming residues (IFR) for serine proteases in silico docked to different inhibitors. Repositório Alice RIBEIRO, C.; TOGAWA, R. C.; NESHICH, I. A. P.; MAZONI, I.; MANCINI, A. L.; MINARDI, R. C. de M.; SILVEIRA, C. H. da; JARDINE, J. G.; SANTORO, M. M.; NESHICH, G.. Background: Enzymes belonging to the same super family of proteins in general operate on variety of substrates and are inhibited by wide selection of inhibitors. In this work our main objective was to expand the scope of studies that consider only the catalytic and binding pocket amino acids while analyzing enzyme specificity and instead, include a wider category which we have named the Interface Forming Residues (IFR). We were motivated to identify those amino acids with decreased accessibility to solvent after docking of different types of inhibitors to sub classes of serine proteases and then create a table (matrix) of all amino acid positions at the interface as well as their respective occupancies. Our goal is to establish a platform for analysis of... Tipo: Artigo em periódico indexado (ALICE) Palavras-chave: Enzimas; Propriedades ligantes; Proteases; Binding properties; Enzymes; Interface Forming Residues. Ano: 2010 URL: http://www.alice.cnptia.embrapa.br/handle/doc/867859 Binding affinity prediction using a nonparametric regression model based on physicochemical and structural descriptors of the nano-environment for protein-ligand interactions. Repositório Alice BORRO, L.; YANO, I. H.; MAZONI, I.; NESHICH, G.. We propose a new empirical scoring function for binding affinity prediction modeled based on physicochemical and structural descriptors that characterize the nano-environment that encompass both ligand and binding pocket residues. Our hypothesis is that a more detailed characterization of protein-ligand complexes in terms of describing nano-environment as precisely as possible can lead to improvements in binding affinity prediction. Tipo: Resumo em anais de congresso (ALICE) Palavras-chave: Interações entre proteína e ligantes; Modelagem; Modelos; Complexo proteína-ligante; Protein-ligand complex; Binding affinity prediction model; Empiric nonparametric predictive model; Plataforma Sting; Binding properties; Models. Ano: 2016 URL: http://www.alice.cnptia.embrapa.br/handle/doc/1060954 Registros recuperados: 2 Primeira ... 1 ... Última

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