The application of machine learning techniques to innovative antibacterial discovery and development
Serafim, Mateus Sá Magalhães, Kronenberger, Thales, Oliveira, Patrícia Rufino, Poso, Antti, Honório, Káthia Maria, Mota, Bruno Eduardo Fernandes, Maltarollo, Vinícius Gonçalves
Published in Expert opinion on drug discovery (02.10.2020)
Published in Expert opinion on drug discovery (02.10.2020)
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Andrographolide: A Diterpenoid from Cymbopogon schoenanthus Identified as a New Hit Compound against Trypanosoma cruzi Using Machine Learning and Experimental Approaches
Barbosa, Henrique, Espinoza, Gabriel Zarzana, Amaral, Maiara, de Castro Levatti, Erica Valadares, Abiuzi, Mariana Babberg, Veríssimo, Gabriel Correa, Fernandes, Philipe de Oliveira, Maltarollo, Vinícius Gonçalves, Tempone, Andre Gustavo, Honorio, Kathia Maria, Lago, João Henrique Ghilardi
Published in Journal of chemical information and modeling (08.04.2024)
Published in Journal of chemical information and modeling (08.04.2024)
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Aminopyrimidine Derivatives as Multiflavivirus Antiviral Compounds Identified from a Consensus Virtual Screening Approach
Serafim, Mateus Sá Magalhães, Kronenberger, Thales, Rocha, Rafael Eduardo Oliveira, Rosa, Amanda Del Rio Abreu, Mello, Thaysa Lara Gonçalves, Poso, Antti, Ferreira, Rafaela Salgado, Abrahão, Jonatas Santos, Kroon, Erna Geessien, Mota, Bruno Eduardo Fernandes, Maltarollo, Vinícius Gonçalves
Published in Journal of chemical information and modeling (22.01.2024)
Published in Journal of chemical information and modeling (22.01.2024)
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Journal Article
Ligand Accessibility Insights to the Dengue Virus NS3‐NS2B Protease Assessed by Long‐Timescale Molecular Dynamics Simulations
Kronenberger, Thales, Sá Magalhães Serafim, Mateus, Kumar Tonduru, Arun, Gonçalves Maltarollo, Vinícius, Poso, Antti
Published in ChemMedChem (19.08.2021)
Published in ChemMedChem (19.08.2021)
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Journal Article
Ligand‐ and Structure‐Based Approaches of Escherichia coli FabI Inhibition by Triclosan Derivatives: From Chemical Similarity to Protein Dynamics Influence
Kronenberger, Thales, Oliveira Fernades, Philipe, Drumond Franco, Isabella, Poso, Antti, Gonçalves Maltarollo, Vinícius
Published in ChemMedChem (04.12.2019)
Published in ChemMedChem (04.12.2019)
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Molecular insights on ABL kinase activation using tree-based machine learning models and molecular docking
Fernandes, Philipe Oliveira, Martins, Diego Magno, de Souza Bozzi, Aline, Martins, João Paulo A., de Moraes, Adolfo Henrique, Maltarollo, Vinícius Gonçalves
Published in Molecular diversity (01.08.2021)
Published in Molecular diversity (01.08.2021)
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Journal Article
Cytotoxic Activity of Triterpenoids from Cheiloclinium cognatum Branches against Chronic and Acute Leukemia Cell Lines
Gonçalves Pereira, Rafael César, Gontijo Evangelista, Fernanda Cristina, Santos Júnior, Valtair Severino, Paula Sabino, Adriano, Gonçalves Maltarollo, Vinícius, Freitas, Rossimiriam Pereira, Pains Duarte, Lucienir
Published in Chemistry & biodiversity (01.12.2020)
Published in Chemistry & biodiversity (01.12.2020)
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Journal Article
Effects of Lipophilicity and Structural Features on the Antiherpes Activity of Digitalis Cardenolides and Derivatives
Pádua, Rodrigo Maia, Kratz, Jadel Müller, Munkert, Jennifer, Bertol, Jéssica Wildgrube, Rigotto, Caroline, Schuster, Daniela, Maltarollo, Vinícius Gonçalves, Kreis, Wolfgang, Simões, Cláudia Maria Oliveira, Braga, Fernão Castro
Published in Chemistry & biodiversity (01.10.2022)
Published in Chemistry & biodiversity (01.10.2022)
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Journal Article
Synthetic Curcumin Analogues Present Antiflavivirus Activity In Vitro with Potential Multiflavivirus Activity from a Thiazolylhydrazone Moiety
Serafim, Mateus Sá Magalhães, Kronenberger, Thales, de Oliveira, Renata Barbosa, Kroon, Erna Geessien, Abrahão, Jônatas Santos, Mota, Bruno Eduardo Fernandes, Maltarollo, Vinícius Gonçalves
Published in Future pharmacology (01.06.2023)
Published in Future pharmacology (01.06.2023)
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Journal Article
Synthesis, molecular modeling studies and evaluation of antifungal activity of a novel series of thiazole derivatives
Lino, Cleudiomar Inácio, Gonçalves de Souza, Igor, Borelli, Beatriz Martins, Silvério Matos, Thelma Tirone, Santos Teixeira, Iasmin Natália, Ramos, Jonas Pereira, Maria de Souza Fagundes, Elaine, de Oliveira Fernandes, Philipe, Maltarollo, Vinícius Gonçalves, Johann, Susana, de Oliveira, Renata Barbosa
Published in European journal of medicinal chemistry (10.05.2018)
Published in European journal of medicinal chemistry (10.05.2018)
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Journal Article
Use of machine learning approaches for novel drug discovery
Lima, Angélica Nakagawa, Philot, Eric Allison, Trossini, Gustavo Henrique Goulart, Scott, Luis Paulo Barbour, Maltarollo, Vinícius Gonçalves, Honorio, Kathia Maria
Published in Expert opinion on drug discovery (03.03.2016)
Published in Expert opinion on drug discovery (03.03.2016)
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Black tea kombucha: Physicochemical, microbiological and comprehensive phenolic profile changes during fermentation, and antimalarial activity
de Noronha, Marcel Cardoso, Cardoso, Rodrigo Rezende, dos Santos D'Almeida, Carolina Thomaz, Vieira do Carmo, Mariana Araújo, Azevedo, Luciana, Maltarollo, Vinícius Gonçalves, Júnior, José Ivo Ribeiro, Eller, Monique Renon, Cameron, Luiz Claudio, Ferreira, Mariana Simões Larraz, Barros, Frederico Augusto Ribeiro de
Published in Food chemistry (01.08.2022)
Published in Food chemistry (01.08.2022)
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Journal Article
MASSA Algorithm: an automated rational sampling of training and test subsets for QSAR modeling
Veríssimo, Gabriel Corrêa, Pantaleão, Simone Queiroz, Fernandes, Philipe de Olveira, Gertrudes, Jadson Castro, Kronenberger, Thales, Honorio, Kathia Maria, Maltarollo, Vinícius Gonçalves
Published in Journal of computer-aided molecular design (01.12.2023)
Published in Journal of computer-aided molecular design (01.12.2023)
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Journal Article
Green banana (Musa ssp.) mixed pulp and peel flour: A new ingredient with interesting bioactive, nutritional, and technological properties for food applications
Viana, Leonara Martins, Rodrigues, Fabiana Silva Rocha, Santos, Millena Cristina Barros, Lima, Amanda dos Santos, Nabeshima, Elizabeth Harumi, Leite, Mauricio de Oliveira, Martins, Márcio Arêdes, Carvalho, Carlos Wanderlei Piler de, Maltarollo, Vinícius Gonçalves, Azevedo, Luciana, Ferreira, Mariana Simões Larraz, Martino, Hércia Stampini Duarte, Felisberto, Mária Herminia Ferrari, Barros, Frederico Augusto Ribeiro de
Published in Food chemistry (01.09.2024)
Published in Food chemistry (01.09.2024)
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Journal Article
Do Go Chasing Waterfalls: Enoyl Reductase (FabI) in Complex with Inhibitors Stabilizes the Tetrameric Structure and Opens Water Channels
Maltarollo, Vinicius Gonçalves, Shevchenko, Ekaterina, Lima, Igor Daniel de Miranda, Cino, Elio A., Ferreira, Glaucio Monteiro, Poso, Antti, Kronenberger, Thales
Published in Journal of chemical information and modeling (28.11.2022)
Published in Journal of chemical information and modeling (28.11.2022)
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Journal Article
A critical assessment of bioactive compounds databases
de Azevedo, Daniela Quadros, Campioni, Beatriz Mattos, Pedroz Lima, Felipe Augusto, L Medina-Franco, José, Castilho, Rachel Oliveira, Maltarollo, Vinícius Gonçalves
Published in Future medicinal chemistry (2024)
Published in Future medicinal chemistry (2024)
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Journal Article
Machine learning techniques applied to the drug design and discovery of new antivirals: a brief look over the past decade
Serafim, Mateus Sá Magalhães, Dos Santos Júnior, Valtair Severino, Gertrudes, Jadson Castro, Maltarollo, Vinícius Gonçalves, Honorio, Kathia Maria
Published in Expert opinion on drug discovery (02.09.2021)
Published in Expert opinion on drug discovery (02.09.2021)
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Journal Article
The Brazilian compound library (BraCoLi) database: a repository of chemical and biological information for drug design
Veríssimo, Gabriel Corrêa, dos Santos Júnior, Valtair Severino, de Almeida, Ingrid Ariela do Rosário, Ruas, Marina Sant’Anna Mitraud, Coutinho, Lukas Galuppo, de Oliveira, Renata Barbosa, Alves, Ricardo José, Maltarollo, Vinícius Gonçalves
Published in Molecular diversity (01.12.2022)
Published in Molecular diversity (01.12.2022)
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Quantitative structure-activity relationship and machine learning studies of 2-thiazolylhydrazone derivatives with anti-Cryptococcus neoformans activity
Fernandes, Philipe de Oliveira, Martins, João Paulo A., de Melo, Eduardo B., de Oliveira, Renata Barbosa, Kronenberger, Thales, Maltarollo, Vinícius Gonçalves
Published in Journal of biomolecular structure & dynamics (01.01.2022)
Published in Journal of biomolecular structure & dynamics (01.01.2022)
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