Chalcone Derivatives: Promising Starting Points for Drug Design
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E. Muratov M. Pereira J. Peixoto L. Rosseto P. Cravo B. Neves PUBLICATIONS
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E. Muratov M. Pereira J. Peixoto L. Rosseto P. Cravo B. Neves In silico Strategies to Support Fragment-to-Lead Optimization in Drug Discovery
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E. I. Ferreira A. J. Hopfinger Assessing the Performance of 3D Pharmacophore Models in Virtual Screening: How Good are They?
Alarms about Structural Alerts
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E. N. Muratov S. J. Capuzzi R. Politi Y. Low R. C. Braga A. V. Zakharov A. Sedykh E. Mokshyna S. Farag V. E. Kuz’min D. Fourches A. Tropsha QSAR-Driven Design, Synthesis and Discovery of Potent Chalcone Derivatives with Antitubercular Activity
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R. C. Braga E. M. Grzelak B. J. Neves E. Muratov R. Ma L. L. Klein S. Cho G. R. Oliveira S. G. Franzblau Tuning hERG out: Antitarget QSAR Models for Drug Development
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R.C. Braga V. M. Alves E. Muratov D. Fourches A. Tropsha Déjà vu: Stimulating open drug discovery for SARS-CoV-2
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Sean Ekins Paulo R.P.S. Ramos Bruna K. P. Sousa Bruno J. Neves Daniel H. Foil Kimberley M. Zorn Rodolpho C. Braga Megan Coffee Christopher Southan Ana C. Puhl 2026
The (r)evolution of chemical space and molecular modeling: a time-resolved perspective
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Rodolpho C. Braga Vinícius M. Alves Whole genome sequencing identifies novel mutations in malaria parasites resistant to artesunate (ATN) and to ATN + mefloquine combination
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Gustavo Capatti Cassiano Axel Martinelli Bruno J. Neves Pedro Eduardo Ferreira Pedro Cravo Unveiling the Antiviral Capabilities of Targeting Human Dihydroorotate Dehydrogenase against SARS-CoV-2
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Meryck Felipe Brito Silva Carolina Horta Andrade Aline Dias da Purificação Luiza V. Cruz Carolina Q. Sacramento Jairo R. Temerozo Natalia Fintelman‐Rodrigues Caroline S. de Freitas Bruna Fleck Godoi Miguel de Menezes Vaidergorn Juliana Almeida Leite Luis Carlos Salazar Alvarez Bianca Aparecida Martin Renata Fonseca Vianna Lopez Bruno J. Neves Fábio Trindade Maranhão Costa Thiago Moreno L. Souza Flávio da Silva Emery Maria Cristina Nonato Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni
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Bogar O. Araujo-Montoya J. Brandão-Neto Anil Kumar Verma Sebastian Bowyer José Teófilo Moreira‐Filho Rafael Ferreira Dantas Bruno J. Neves F. von Delft Raymond J. Owens Nicholas Furnham Floriano Paes Silva 2023
Artificial intelligence-guided Approach for Efficient Virtual Screening of Hits Against Schistosoma Mansoni
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Bruno J. Neves Rayssa A. Cajás Josué de Moraes Identification of potential inhibitors of casein kinase 2 alpha of Plasmodium falciparum with potent in vitro activity
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Fiona Hunter Johannes Kirchmair Karina Martínez‐Mayorga José L. Medina‐Franco Matthias Rarey Alexander Tropsha Alexandre Varnek Barbara Zdrazil Exploring new horizons: Empowering computer-assisted drug design with few-shot learning
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Arthur Ricardo Sousa Vitória Telma Woerle de Lima Arlindo Rodrigues Galvão-Filho Transcriptomics-Guided In Silico Drug Repurposing: Identifying New Candidates with Dual-Stage Antiplasmodial Activity
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Beatriz Rosa de Azevedo Larissa A. Ferreira Aline Rimoldi Luis Carlos Salazar Alvarez Juliana Calit Daniel Y. Bargieri Fábio Trindade Maranhão Costa Multitask Learning-Driven Identification of Novel Antitrypanosomal Compounds
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Milene Aparecida Andrade Bruna Katiele de Paula Sousa J.A.R.G. Barbosa Clênia dos Santos Azevedo Camila Lasse Silva Marina Gonçalves de Andrade Flávia Nader Motta Christine Maulay-Bailly Séverine Amand Jaime M. Santana Philippe Grellier Izabela Marques Dourado Bastos The CDR3 region as the major driver of TREM-1 interaction with its ligands, an in silico characterization
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Pedro Henrique dos Santos Dantas Mike Telemaco Contreras Colmenares G. Sartori Marcelle Silva‐Sales João Hermínio Martins da Silva Bruno J. Neves Helioswilton Sales‐Campos 2022
Artificial intelligence systems for the design of magic shotgun drugs
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Carolina Horta Andrade José Teófilo Moreira‐Filho Arlindo Rodrigues Galvão Filho Eugene Muratov Rodolpho C. Braga Bruno J. Neves Natural Compounds as Non-Nucleoside Inhibitors of Zika Virus Polymerase through Integration of In Silico and In Vitro Approaches
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Vinícius M. Alves Rodolpho C. Braga Daniel Korn Kirsten E. Overdahl Arthur C. Silva Steven U.S. Hall Erik Overdahl Nicole Kleinstreuer Judy Strickland David Allen Eugene Muratov Alexander Tropsha Chalcones from Angelica keiskei (ashitaba) inhibit key Zika virus replication proteins
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Arthur C. Silva Marília Nunes do Nascimento Letícia Tiburcio Ferreira Aline Rimoldi Luísa Starling Pablo Ivan Pereira Ramos Fábio Trindade Maranhão Costa 2021
Novel computational models offer alternatives to animal testing for assessing eye irritation and corrosion potential of chemicals
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Arthur C. Silva Vinícius M. Alves Steven U.S. Hall Nicholas Furnham Nicole Kleinstreuer Eugene Muratov Alexander Tropsha BeeToxAI: An artificial intelligence-based web app to assess acute toxicity of chemicals to honey bees
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Rodolpho C. Braga Vinícius M. Alves Marília N. N. Lima Gustavo Capatti Cassiano Eugene Muratov Fábio Trindade Maranhão Costa Involvement of monoaminergic targets in the antidepressant- and anxiolytic-like effects of the synthetic alkamide riparin IV: Elucidation of further mechanisms through pharmacological, neurochemistry and computational approaches
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Arthur C. Silva Pablo Ivan Pereira Ramos Nathália Grazzia Danilo C. Miguel Eugene Muratov Nicholas Furnham 2018
A Evolução Da Química Medicinal No Brasil: Avanços Nos 40 Anos Da Sociedade Brasileira de Química
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A. Kummerle R. V. C. Guido A Perspective and a New Integrated Computational Strategy for Skin Sensitization Assessment
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V. M. Alves S. J. Capuzzi R. C. Braga A. C. Silva T. Luechtefeld T. Hartung E. N. Muratov A. Tropsha Chemical Toxicity Prediction for Major Classes of Industrial Chemicals: Is It Possible to Develop Universal Models Covering Cosmetics, Drugs, and Pesticides?
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E. N. Muratov A. V. Zakharov N. N. Muratov A. Tropsha Computational Approaches for Predicting hERG Activity
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R. Braga E. Muratov In Silico Chemogenomics Drug Repositioning Strategies for Neglected Tropical Diseases
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C. C. Melo-Filho J. Rodrigues D. C. Silva R. C. Braga P. V. L. Cravo QSAR-Driven Design and Discovery of Novel Compounds With Antiplasmodial and Transmission Blocking Activities
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C. C. Melo-Filho G. C. Cassiano B. J. Neves V. M. Alves R. C. Braga P. V. L. Cravo E. N. Muratov J. Calit D. Y. Bargieri F. T. M. Costa Quimioinformática: Uma Introdução
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R. Braga E. Muratov 2017
Antitrypanosomal Activity and Evaluation of the Mechanism of Action of Dehydrodieugenol Isolated from Nectandra Leucantha (Lauraceae) and Its Methylated Derivative against Trypanosoma Cruzi
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T. A. Costa-Silva G. Jerz F. S. de Sousa G. A. Alves Conserva J. T. Mesquita M. K. Galuppo A. G. Tempone B. J. Neves R. L. O. R. Cunha M. Uemi P. Sartorelli J. H. G. Lago Computer-Aided Discovery of Two Novel Chalcone-like Compounds Active and Selective against Leishmania Infantum
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L. M. Alcântara B. J. Neves C. C. Melo-Filho L. H. Freitas-Junior C. B. Moraes R. Ma S. G. Franzblau E. Muratov Design, Synthesis, Biological Evaluation and X-Ray Structural Studies of Potent Human Dihydroorotate Dehydrogenase Inhibitors Based on Hydroxylated Azole Scaffolds
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A. C. Pippione M. Giorgis E. Lupino P. Goyal C. Ramondetti B. Buccinnà M. Piccinini R. C. Braga M. Andersson A.-C. Moritzer R. Friemann S. Mensa S. Al-Kadaraghi D. Boschi M. L. Lolli Molecular Dynamics Simulations of Zika Virus NS3 Helicase: Insights into RNA Binding Site Activity
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R. C. Braga R. A. da Silva J. H. M. da Silva A. L. Perryman S. Ekins Neolignans from Leaves of Nectandra Leucantha (Lauraceae) Display in Vitro Antitrypanosomal Activity via Plasma Membrane and Mitochondrial Damages
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V. M. Alves E. N. Muratov J. Strickland N. Kleinstreuer A. Tropsha 2016
Analogues of Marine Guanidine Alkaloids Are in Vitro Effective against Trypanosoma Cruzi and Selectively Eliminate Leishmania (L.) Infantum Intracellular Amastigotes
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J. T. Mesquita E. G. Pinto T. A. Costa-Silva S. E. T. Borborema A. J. Galisteo Junior B. J. Neves Z. Al Shuhaib E. L. Bennett G. P. Black P. M. Harper D. M. Evans H. S. Fituri J. P. Leyland C. Martin T. D. Roberts A. J. Thornhill S. A. Vale A. Howard-Jones D. A. Thomas H. L. Williams L. E. Overman R. G. S. Berlinck P. J. Murphy A. G. Tempone Discovery of New Anti-Schistosomal Hits by Integration of QSAR-Based Virtual Screening and High Content Screening
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R. F. Dantas M. R. Senger C. C. Melo-Filho W. C. G. Valente A. C. M. de Almeida J. M. Rezende-Neto E. F. C. Lima R. Paveley N. Furnham E. Muratov L. Kamentsky A. E. Carpenter R. C. Braga F. P. Silva-Junior Evaluation of Cytotoxic Effect of the Combination of a Pyridinyl Carboxamide Derivative and Oxaliplatin on NCI-H1299 Human Non-Small Cell Lung Carcinoma Cells
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R. A. de Azevedo A. C. Silva R. C. Braga S. D. Jorge J. A. M. Barbuto A. K. Ferreira Illustrating and homology modeling the proteins of the Zika virus
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J. Liebler B. J. Neves W. G. Lewis M. Coffee R. Bienstock C. Southan Modern Approaches to Accelerate Discovery of New Antischistosomal Drugs
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E. Muratov R. B. Machado P. V. L. Cravo Open Drug Discovery for the Zika Virus
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D. Mietchen M. Coffee T. Stratton J. Freundlich L. Freitas-Junior E. Muratov J. Siqueira-Neto A. Williams OpenZika: An IBM World Community Grid Project to Accelerate Zika Virus Drug Discovery
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A. L. Perryman QSAR Models of Human Data Can Enrich or Replace LLNA Testing for Human Skin Sensitization
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S. J. Capuzzi E. N. Muratov R. C. Braga T. E. Thornton D. Fourches J. Strickland N. Kleinstreuer A. Tropsha QSAR-Driven Discovery of Novel Chemical Scaffolds Active against Schistosoma Mansoni
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R. F. Dantas R. C. Braga B. J. Neves M. R. Senger W. C. G. Valente J. M. Rezende-Neto W. T. Chaves E. N. Muratov R. A. Paveley N. Furnham L. Kamentsky A. E. Carpenter F. P. Silva-Junior The Antidepressant Drug Paroxetine as a New Lead Candidate in Schistosome Drug Discovery
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R. F. Dantas M. R. Senger W. C. G. Valente J. de M. Rezende-Neto W. T. Chaves L. Kamentsky A. Carpenter F. P. Silva-Junior 2015
Blocking the L-type Ca2+ channel (Cav 1.2) is the key mechanism for the vascular relaxing effect of Pterodon spp. and its isolated diterpene methyl-6α-acetoxy-7β-hydroxyvouacapan-17β-oate
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D. M. L. Andrade B. J. Neves L. A. R. Oliveira J. F. Pinho L. P. Silva J. S. Cruz M. T. F. Bara M. L. Rocha In silico repositioning chemogenomics strategy identifies new drugs with potential activity against multiple life stages of Schistosoma mansoni
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R. C. Braga J. C. B. Bezerra P. Cravo Natural products as leads in schistosome drug discovery
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P. V. L. Cravo Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds
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E. Muratov D. Fourches J. Strickland N. Kleinstreuer A. Tropsha Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization
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E. Muratov D. Fourches J. Strickland N. Kleinstreuer A. Tropsha 2014
3D-QSAR Approaches in Drug Design: Perspectives to Generate Reliable CoMFA Models
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R. C. Braga Advances in methods for predicting phase I metabolism of polyphenols
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R. C. Braga Editorial (Thematic Issue: Drug metabolism, toxicology experimental determination and theoretical prediction): challenges and perspectives from a medicinal chemistry point of view
In silico prediction of drug metabolism by P450
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R. C. Braga New Tuberculostatic Agents Targeting Nucleic Acid Biosynthesis: Drug Design using QSAR Approaches
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R.C. Braga N.D. Segretti E.I. Ferreir G.H.G. Trossini Virtual Screening Strategies in Medicinal Chemistry: The state of the art and current challenges
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V. M. Alves A. C. Silva M. N. Nascimento F. C. Silva L. M. Liao 2013
Anti-inflammatory and antinociceptive activities of LQFM002 - A 4-nerolidylcatechol derivative
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R. C. Lino M. N. Gomes M. V. M. Nascimento I. F. Florentino P. M. Galdino K. R. Rezende L. O. Magalhães R. Menegatti Anti-inflammatory effect of (E)-4-(3,7-dimethylocta-2,6-dienylamino)phenol, a new derivative of 4-nerolidylcatechol
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F. I. Martins I. F. Florentino M. V. M. Nascimento P. M. Galdino K. R. Rezende R. Menegatti E. A. Costa Biotransformation of LASSBio-579 and pharmacological evaluation of p-hydroxylated metabolite a N-phenylpiperazine antipsychotic lead compound
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T. E. T. Pompeu D. a Rodrigues F. Noël R. Menegatti J. R. Sabino E. S. Gil T. Dalla Costa A. H. Betti C. B. Antonio S. M. K. Rates C. a M. Fraga E. J. Barreiro V. de Oliveira Discovery of new potential hits of Plasmodium falciparum enoyl-ACP reductase through ligand- and structure-based drug design approaches
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R. V. Bueno R. C. Braga In silico metabolism studies of dietary flavonoids by CYP1A2 and CYP2C9
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R. C. R. R. C. Braga B. A. S. B. Cintra V. de Oliveira Structural and chemical basis for enhanced affinity to a series of mycobacterial thymidine monophosphate kinase inhibitors: fragment-based QSAR and QM/MM docking studies
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N. R. Toledo B. J. Neves R. C. Braga Synthesis, Docking Studies, Pharmacological Activity and Toxicity of a Novel Pyrazole Derivative (LQFM 021)—Possible Effects on Phosphodiesterase
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F. Pazini V. M. Alves S. S. Moura L. M Lião M. T. Q. Magalhães M. C. Valadares R. Menegatti M. L. Rocha 2012
Combination of docking, molecular dynamics and quantum mechanical calculations for metabolism prediction of 3,4-methylenedioxybenzoyl-2-thienylhydrazone
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V. M. Alves C. a M. Fraga E. J. Barreiro V. de Oliveira Cyclic Voltammetry and Computational Chemistry Studies on the Evaluation of the Redox Behavior of Parabens and other Analogues
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N. L. Barbosa R. C. Braga S. H. P. Serrano QSAR and QM/MM approaches applied to drug metabolism prediction
2011
Estudos de QSAR-3D para uma série de análogos à timidina com atividade tuberculostática
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R. C. Braga N. R. Toledo Twenty-six years of HIV science: an overview of anti-HIV drugs metabolism
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V. Oliveira 2010
3D-Pharmacophore mapping of thymidine-based inhibitors of TMPK as potential antituberculosis agents
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E. I. Ferreira A. J. Hopfinger Design of new dopamine D2 receptor ligands: biosynthesis and pharmacological evaluation of the hydroxylated metabolite of LASSBio-581
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R. Menegatti J. R. Sabino G. Neves S. M. K. Rates F. Noël C. a M. Fraga E. J. Barreiro V. de Oliveira Identification of desvenlafaxine, the major active metabolite of venlafaxine, in extended-release capsules
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R. C. Braga V. de Oliveira Modelagem molecular no ensino de química farmacêutica
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E. I. Ferreira Structure-based prediction and biosynthesis of the major mammalian metabolite of the cardioactive prototype LASSBio-294
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R. C. Braga A. C. B. Tôrres R. O. Alves L. M. Lião C. a M. Fraga E. J. Barreiro V. de Oliveira 2009
Rational design and 3D-pharmacophore mapping of 5’-thiourea-substituted alpha-thymidine analogues as mycobacterial TMPK inhibitors
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E. I. Ferreira A. J. Hopfinger 2008
Abordagem racional no planejamento de novos tuberculostáticos: inibidores da InhA, enoil-ACP redutase do M. tuberculosis
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M. H. Zaim E. I. Ferreira Fragment-based and classical quantitative structure-activity relationships for a series of hydrazides as antituberculosis agents
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M. S. Castilho K. F. M. Pasqualoto E. I. Ferreira A. D. Andricopulo Three-Dimensional Quantitative Structure-Activity Relationships for a Large Series of Potent Antitubercular Agents
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K. Mesquita Pasqualoto E. Ferreira A. Andricopulo No publications matched the current filters.
