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Docking Applied to the Prediction of the Affinity of Compounds to P-Glycoprotein
(Hindawi Publishing corporation, 2014-05)
P-Glycoprotein (P-gp) is involved in the transport of xenobiotic compounds and responsible for the decrease of the drug accumulation in multi drug-resistant cells. In this investigation we compare several docking algorithms ...
Strengths and Weaknesses of Docking Simulations in the SARS-CoV-2 Era: The Main Protease (Mpro) Case Study
(American Chemical Society, 2021-07)
The scientific community is working against the clock to arrive at therapeutic interventions to treat patients with COVID-19. Among the strategies for drug discovery, virtual screening approaches have the capacity to search ...
Smart execution of molecular docking simulations of a fully-flexible receptor model
(Pontifícia Universidade Católica do Rio Grande do SulPorto Alegre, 2012)
Simulações de docagem molecular com modelos de Receptores Totalmente Flexíveis (FFR) estão adquirindo maturidade. No entanto, isto demanda atividades computacionais de paralelização para geração e execução de grande volume ...
Smart execution of molecular docking simulations of a fully-flexible receptor model
(Pontifícia Universidade Católica do Rio Grande do SulPorto Alegre, 2012)
Simulações de docagem molecular com modelos de Receptores Totalmente Flexíveis (FFR) estão adquirindo maturidade. No entanto, isto demanda atividades computacionais de paralelização para geração e execução de grande volume ...
Flexibility and inhibitor binding in Cdc25 phosphatases
(WILEY-LISS, 2010)
Cdc25 phosphatases involved in cell cycle checkpoints are now active targets for the development of anti-cancer therapies. Rational drug design would certainly benefit from detailed structural information for Cdc25s. ...
Use of virtual screening, flexible docking, and molecular interaction fields to design novel HMG-CoA reductase inhibitors for the treatment of hypercholesterolemia
(AMER CHEMICAL SOC, 2008)
Dietary changes associated with drug therapy can reduce high serum cholesterol levels and dramatically decrease the risk of coronary artery disease, stroke, and overall mortality. Statins are hypolipemic drugs that are ...
Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description
(Elsevier, 2015-10)
Structure-based virtual screening is currently an established tool in drug lead discovery projects. Although in the last years the field saw an impressive progress in terms of algorithm development, computational performance, ...
B-lactoglobulin's conformational requirements for ligand binding at the calyx and the dimer interphase : a flexible docking study
(Public Library of Science, 2013)
FReMI: a middleware to handle molecular docking simulations of fully-flexible receptor models in HPC environments
(Pontifícia Universidade Católica do Rio Grande do SulPorto Alegre, 2012)
Molecular docking simulations of Fully-Flexible Protein Receptor (FFR) models are coming of age. However, they are computer intensive and their sequential execution can became an unfeasible task. This study presents a ...
FReMI: a middleware to handle molecular docking simulations of fully-flexible receptor models in HPC environments
(Pontifícia Universidade Católica do Rio Grande do SulPorto Alegre, 2012)
Molecular docking simulations of Fully-Flexible Protein Receptor (FFR) models are coming of age. However, they are computer intensive and their sequential execution can became an unfeasible task. This study presents a ...