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Mostrando ítems 1-10 de 74

Schistosomiasis Drug Discovery in the Era of Automation and Artificial Intelligence

Moreira Filho, José T.; Silva, Arthur C.; Dantas, Rafael F.; Gomes, Barbara F.; Souza Neto, Lauro R.; Brandão Neto, Jose; Owens, Raymond J.; Furnham, Nicholas; Neves, Bruno J.; Silva Junior, Floriano P.; Andrade, Carolina H. (Frontiers Media, 2021)

Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase from Mycobacterium tuberculosis

Universidade de São Paulo (USP); Universidade Estadual de Campinas (UNICAMP); Univ Cambridge; Universidade Estadual Paulista (Unesp); Univ Valle; Univ Warwick; Natl Lab Biosci (Amer Chemical Soc, 2020-08-14)

Dihydrofolate reductase (DHFR), a key enzyme involved in folate metabolism, is a widely explored target in the treatment of cancer, immune diseases, bacteria, and protozoa infections. Although several antifolates have ...

In silico Strategies to Support Fragment-to-Lead Optimization in Drug Discovery

Souza Neto, Lauro Ribeiro de; Moreira Filho, José Teófilo; Neves, Bruno Junior; Maidana, Rocío Lucía Beatriz Riveros; Guimarães, Ana Carolina Ramos; Furnham, Nicholas; Andrade, Carolina Horta; Silva, Floriano Paes (Frontiers Media, 2020)

Fragment-based QSAR strategies in drug design

Salum, Lívia B.; Andricopulo, Adriano Defini (Informa HealthcareLondon, 2010-05)

Recently, fragment-based drug design has been established as a crucial strategy for hit identification and lead generation, which has strongly encouraged the development of approaches to specifically recognize and evaluate ...

Solvents to fragments to drugs: MD applications in drug design

Defelipe, Lucas Alfredo; Arcon, Juan Pablo; Modenutti, Carlos Pablo; Marti, Marcelo Adrian; Turjanski, Adrian; Barril, Xavier (Molecular Diversity Preservation International, 2018-12)

Simulations of molecular dynamics (MD) are playing an increasingly important role in structure-based drug discovery (SBDD). Here we review the use of MD for proteins in aqueous solvation, organic/aqueous mixed solvents ...

Discovery of cytotoxic and pro-apoptotic compounds against leukemia cells: Tert-butyl-4-[(3-nitrophenoxy) methyl]-2,2-dimethyloxazolidine-3-carboxylate

Pinto, Mauro Cunha Xavier; Dias, Danielle Ferreira; Del Puerto, Helen Lima; Martins, Almir de Sousa; Carvalho, Andréa Teixeira; Martins Filho, Olindo Assis; Badet, Bernard; Durand, Philippe; Alves, Ricardo José; Fagundes, Elaine Maria de Souza (Elsevier, 2014)

Investigation of the Differences in Activity between Hydroxycycloalkyl N1 Substituted Pyrazole Derivatives As Inhibitors of B-Raf Kinase by Using Docking, Molecular Dynamics, QM/MM, and Fragment-Based De Novo Design: Study of Binding Mode of Diastereomer Compounds

Caballero, J.; Alzate-Morales, J.H.; Vergara-Jaque, A. (AMER CHEMICAL SOC, 2012)

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Schistosomiasis Drug Discovery in the Era of Automation and Artificial Intelligence

Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase from Mycobacterium tuberculosis

In silico Strategies to Support Fragment-to-Lead Optimization in Drug Discovery

Fragment-based QSAR strategies in drug design

Solvents to fragments to drugs: MD applications in drug design

Discovery of cytotoxic and pro-apoptotic compounds against leukemia cells: Tert-butyl-4-[(3-nitrophenoxy) methyl]-2,2-dimethyloxazolidine-3-carboxylate

Investigation of the Differences in Activity between Hydroxycycloalkyl N1 Substituted Pyrazole Derivatives As Inhibitors of B-Raf Kinase by Using Docking, Molecular Dynamics, QM/MM, and Fragment-Based De Novo Design: Study of Binding Mode of Diastereomer Compounds

Classical and fragment-based hologram structure-activity relationships for a series of analgesic cyclic imides

Discovery and Characterization of a Cryptic Secondary Binding Site in the Molecular Chaperone HSP70

Descriptor-and fragment-based QSAR models for a series of Schistosoma mansoni purine nucleoside inhibitors

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Schistosomiasis Drug Discovery in the Era of Automation and Artificial Intelligence

Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase from Mycobacterium tuberculosis

In silico Strategies to Support Fragment-to-Lead Optimization in Drug Discovery

Fragment-based QSAR strategies in drug design

Solvents to fragments to drugs: MD applications in drug design

Discovery of cytotoxic and pro-apoptotic compounds against leukemia cells: Tert-butyl-4-[(3-nitrophenoxy) methyl]-2,2-dimethyloxazolidine-3-carboxylate

Investigation of the Differences in Activity between Hydroxycycloalkyl N1 Substituted Pyrazole Derivatives As Inhibitors of B-Raf Kinase by Using Docking, Molecular Dynamics, QM/MM, and Fragment-Based De Novo Design: Study of Binding Mode of Diastereomer Compounds

Classical and fragment-based hologram structure-activity relationships for a series of analgesic cyclic imides

Discovery and Characterization of a Cryptic Secondary Binding Site in the Molecular Chaperone HSP70

Descriptor-and fragment-based QSAR models for a series of Schistosoma mansoni purine nucleoside inhibitors