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dockECR: Open consensus docking and ranking protocol for virtual screening of small molecules
(Elsevier Science Inc., 2021-12-15)
The development of open computational pipelines to accelerate the discovery of treatments for emerging diseases allows finding novel solutions in shorter periods of time. Consensus molecular docking is one of these approaches, ...
AutoDock Bias: improving binding mode prediction and virtual screening using known protein–ligand interactions
(Oxford University Press, 2019-10)
Summary: The performance of docking calculations can be improved by tuning parameters for the system of interest, e.g. biasing the results towards the formation of relevant protein-ligand interactions, such as known ligand ...
Desenvolvimento e implementação de software para aplicação de grids computacionais em modelagem para inovação terapêutica
(Universidade Federal de Pernambuco, 2015)
Insights into cytochrome bc1 complex binding mode of antimalarial 2-hydroxy-1,4-naphthoquinones through molecular modelling
(Fundação Oswaldo Cruz. Instituto Oswaldo Cruz., 2018)
Solvent structure improves docking prediction in lectin-carbohydrate complexes
(Oxford University Press, 2013-02)
Recognition and complex formation between proteins and carbohydrates is a key issue in many important biological processes. Determination of the three-dimensional structure of such complexes is thus most relevant, but ...
Docking and molecular dynamics simulation of quinone compounds with trypanocidal activity
(SPRINGER, 2009)
In this work, two different docking programs were used, AutoDock and FlexX, which use different types of scoring functions and searching methods. The docking poses of all quinone compounds studied stayed in the same region ...
Desenvolvimento e automação de metolodogias in silico para o estudo de complexos de inclusão utilizados na inova o terapêutica
(Universidade Federal de PernambucoUFPEBrasilPrograma de Pos Graduacao em Inovacao Terapeutica, 2016)