Search Results - "Walter Filgueira de Azevedo Jr"

Application of Machine Learning Techniques to Predict Binding Affinity for Drug Targets: A Study of Cyclin-Dependent Kinase 2 by Bitencourt-Ferreira, Gabriela, Duarte da Silva, Amauri, Filgueira de Azevedo, Jr, Walter

“…The elucidation of the structure of cyclin-dependent kinase 2 (CDK2) made it possible to develop targeted scoring functions for virtual screening aimed to…”
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SAnDReS 2.0: Development of machine-learning models to explore the scoring function space by de Azevedo, Jr, Walter Filgueira, Quiroga, Rodrigo, Villarreal, Marcos Ariel, da Silveira, Nelson José Freitas, Bitencourt-Ferreira, Gabriela, da Silva, Amauri Duarte, Veit-Acosta, Martina, Oliveira, Patricia Rufino, Tutone, Marco, Biziukova, Nadezhda, Poroikov, Vladimir, Tarasova, Olga, Baud, Stéphaine

“…Classical scoring functions may exhibit low accuracy in determining ligand binding affinity for proteins. The availability of both protein-ligand structures…”
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Understanding the Structural Basis for Inhibition of Cyclin-Dependent Kinases. New Pieces in the Molecular Puzzle by Levin, Nayara M Bernhardt, Pintro, Val Oliveira, de Avila, Mauricio Boff, de Mattos, Bruna Boldrini, De Azevedo, Jr, Walter Filgueira

“…Cyclin-dependent kinases (CDKs) comprise an important protein family for development of drugs, mostly aimed for use in treatment of cancer but there is also…”
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Taba: A Tool to Analyze the Binding Affinity by da Silva, Amauri Duarte, Bitencourt‐Ferreira, Gabriela, Azevedo, Walter Filgueira

“…Evaluation of ligand‐binding affinity using the atomic coordinates of a protein‐ligand complex is a challenge from the computational point of view. The…”
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Development of machine learning models to predict inhibition of 3‐dehydroquinate dehydratase by Ávila, Maurício Boff, Azevedo, Walter Filgueira

“…In this study, we describe the development of new machine learning models to predict inhibition of the enzyme 3‐dehydroquinate dehydratase (DHQD). This enzyme…”
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Optimized Virtual Screening Workflow: Towards Target-Based Polynomial Scoring Functions for HIV-1 Protease by Pintro, Val Oliveira, de Azevedo, Walter Filgueira

“…One key step in the development of inhibitors for an enzyme is the application of computational methodologies to predict protein-ligand interactions. The…”
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Interaction of copper potential metallodrugs with TMPRSS2: A comparative study of docking tools and its implications on COVID-19 by Vazquez-Rodriguez, Sergio, Ramírez-Contreras, Diego, Noriega, Lisset, García-García, Amalia, Sánchez-Gaytán, Brenda L, Melendez, Francisco J, Castro, María Eugenia, de Azevedo, Jr, Walter Filgueira, González-Vergara, Enrique

“…SARS-CoV-2 is the virus responsible for the COVID-19 pandemic. For the virus to enter the host cell, its spike (S) protein binds to the ACE2 receptor, and the…”
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Structure of shikimate kinase from Mycobacterium tuberculosis reveals the binding of shikimic acid by Pereira, José Henrique, De Oliveira, Jaim Simões, Canduri, Fernanda, Dias, Marcio Vinicius Bertacine, Palma, Mário Sérgio, Basso, Luiz Augusto, Santos, Diógenes Santiago, De Azevedo Jr, Walter Filgueira

“…Tuberculosis made a resurgence in the mid‐1980s and now kills approximately 3 million people a year. The re‐emergence of tuberculosis as a public health…”
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Crystallization and preliminary X-ray diffraction analysis of an anti-H(O) lectin from Lotus tetragonolobus seeds by Moreno, Frederico Bruno Mendes Batista, Martil, Daiana Evelin, Cavada, Benildo Sousa, De Azevedo Jr, Walter Filgueira

“…The seed lectin from Lotus tetragonolobus (LTA) has been crystallized. The best crystals grew over several days and were obtained using the vapour‐diffusion…”
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Structure of human PNP complexed with ligands by Canduri, Fernanda, Silva, Rafael Guimarães, Dos Santos, Denis Marangoni, Palma, Mário Sérgio, Basso, Luiz Augusto, Santos, Diógenes Santiago, De Azevedo Jr, Walter Filgueira

“…Purine nucleoside phosphorylase (PNP) is a key enzyme in the purine‐salvage pathway, which allows cells to utilize preformed bases and nucleosides in order to…”
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New crystal forms of Diocleinae lectins in the presence of different dimannosides by Moreno, Frederico Bruno Mendes Batista, Bezerra, Gustavo Arruda, De Oliveira, Taianá Maia, De Souza, Emmanuel Prata, Da Rocha, Bruno Anderson Matias, Benevides, Raquel Guimarães, Delatorre, Plínio, Cavada, Benildo Sousa, De Azevedo Jr, Walter Filgueira

“…Studying the interactions between lectins and sugars is important in order to explain the differences observed in the biological activities presented by the…”
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Crystallization and preliminary X-ray diffraction analysis of prephenate dehydratase from Mycobacterium tuberculosis H37Rv by Vivan, Ana Luiza, Dias, Márcio Vinícius Bertacini, Schneider, Cristopher Z., De Azevedo Jr, Walter Filgueira, Basso, Luiz Augusto, Santos, Diógenes Santiago

“…Tuberculosis remains the leading cause of mortality arising from a bacterial pathogen (Mycobacterium tuberculosis). There is an urgent need for the development…”
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Structural studies of prephenate dehydratase from Mycobacterium tuberculosis H37Rv by SAXS, ultracentrifugation, and computational analysis by Vivan, Ana Luiza, Caceres, Rafael Andrade, Beltran Abrego, Jose Ramon, Borges, Júlio César, Neto, João Ruggiero, Ramos, Carlos H.I, de Azevedo Jr, Walter Filgueira, Basso, Luiz Augusto, Santos, Diógenes Santiago

“…Tuberculosis (TB) is one of the most common infectious diseases known to man and responsible for millions of human deaths in the world. The increasing…”
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Crystallization and preliminary X-ray diffraction analysis of a lectin from Canavalia maritima seeds by Gadelha, Carlos Alberto de Almeida, Moreno, Frederico Bruno Mendes Batista, Santi-Gadelha, Tatiane, Cajazeiras, João Batista, Da Rocha, Bruno Anderson M., Rustiguel, Joane Kathelen Rodrigues, Freitas, Beatriz Tupinamba, Canduri, Fernanda, Delatorre, Plínio, De Azevedo Jr, Walter Filgueira, Cavada, Benildo S.

“…A lectin from Canavalia maritima seeds (ConM) was purified and submitted to crystallization experiments. The best crystals were obtained using the…”
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Structural bioinformatics study of PNP from Schistosoma mansoni by da Silveira, Nelson José Freitas, Uchôa, Hugo Brandão, Canduri, Fernanda, Pereira, José Henrique, Camera, João Carlos, Basso, Luiz Augusto, Palma, Mário Sergio, Santos, Diógenes Santiago, de Azevedo, Walter Filgueira

“…The parasite Schistosoma mansoni lacks the de novo pathway for purine biosynthesis and depends on salvage pathways for its purine requirements. Schistosomiasis…”
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Molecular modeling and dynamics studies of purine nucleoside phosphorylase from Bacteroides fragilis by Pauli, Ivani, Macedo Timmers, Luis Fernando Saraiva, Andrade Caceres, Rafael, Augusto Basso, Luiz, Santiago Santos, Diógenes, Filgueira de Azevedo Jr, Walter

“…Purine nucleoside phosphorylase (PNP) catalyzes the reversible phosphorolysis of N -ribosidic bonds of purine nucleosides and deoxynucleosides, except…”
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Effects of the magnesium and chloride ions and shikimate on the structure of shikimate kinase from Mycobacterium tuberculosis by Dias, Marcio Vinicius Bertacine, Faím, Lívia Maria, Vasconcelos, Igor Bordin, De Oliveira, Jaim Simões, Basso, Luiz Augusto, Santos, Diógenes Santiago, De Azevedo Jr, Walter Filgueira

“…Bacteria, fungi and plants can convert carbohydrate and phosphoenolpyruvate into chorismate, which is the precursor of various aromatic compounds. The seven…”
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Crystallization and preliminary X-ray crystallographic analysis of chorismate synthase from Mycobacterium tuberculosis by Dias, Marcio Vinicius Bertacine, Ely, Fernanda, Canduri, Fernanda, Pereira, José Henrique, Frazzon, Jeverson, Basso, Luiz Augusto, Palma, Mário Sérgio, De Azevedo Jr, Walter Filgueira, Santos, Diógenes Santiago

“…The enzymes of the shikimate pathway are potential targets for the development of new therapies because they are essential for bacteria but absent from…”
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Supervised machine learning techniques to predict binding affinity. A study for cyclin-dependent kinase 2 by de Ávila, Maurício Boff, Xavier, Mariana Morrone, Pintro, Val Oliveira, de Azevedo, Walter Filgueira

“…Here we report the development of a machine-learning model to predict binding affinity based on the crystallographic structures of protein-ligand complexes. We…”
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Application of Machine Learning Techniques for Drug Discovery by de Azevedo, Walter Filgueira

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