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C.R.R. performed the molecular docking experiments.
Molecular docking experiments showed 11b to possess rational binding modes to both the enzymes.
Molecular docking experiments were in agreement with kinetic results indicating reliable interactions with both the catalytic cleft and other sites.
Molecular docking experiments demonstrated that 3k possessed superior affinity with target enzyme by strong hydrogen bond from morpholine ring.
Molecular docking experiments verified the results and explained the molecular mechanism of pretty activities to c-Met.
Molecular docking experiments found that phillygenin binds with HSA at IIIA domain of hydrophobic pocket with hydrogen bond interactions.
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The structures have been validated through detailed analysis of the Ludi score values and by molecular docking experiment using FlexX.
MOE docking software was utilized to perform the molecular docking experiment.
A major difficulty for virtual screening using AutoDock4 is the time necessary for each molecular docking experiment.
To investigate the effect of the different variation of the original skeletons, a molecular docking experiment has been done with correlation to CVB4 2A proteinases.
Molecular docking experiment was performed using AutoDock Vina [ 18], which automatically calculates the grid maps.
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