Sentence examples for techniques of docking from inspiring English sources
We use the computational techniques of docking screening to select ligands.
We use the computational techniques of docking, screening, and ligand-based methods to predict the bioactivity of the selected ligands.
The computational techniques of docking screening are used to select ligands prior to applying molecular simulation by molecular dynamics (MD) to investigate the variations in protein-ligand interactions that may contribute to the evaluation of the effects on ESR1 inhibition.
In order to study the molecular interactions to α-TTP, theoretical binding studies by means of docking techniques and experimental binding assays, using a fluorescent probe, were performed.
The complex formed by the subunits was studied by means of docking techniques, using 3D models of the two subunits, and an approach based on rigid-body structures.
The 'hit' rate of 17 25% displayed by our α1-AR pharmacophores is comparable to the 'hit' rates achieved using the structure based virtual screening technique of docking at the serotonin 5-HT1A and 5-HT4, D2pamine D2, chemokine CCR3 and tachykinin NK1 receptors [22], for which 'hit' rates varied between 12 21% (Ki values <5 µM).
In this paper, the techniques of modelling, docking and molecular dynamics were used to study eight single amino acid mutations of the enzyme PhnI to optimise its enzymatic degradation capability.
Based on the above research, this study uses the CADD techniques of molecular docking and molecular dynamics to define the protein-ligand interactions and thus reports putative compounds for the inhibition of folC.
The technique of molecular docking was employed to select the ten top TCM candidates.
Rashad and Keller [ 71] used in silico techniques of virtual screening and docking studies for structure based design towards the identification of novel binding sites and inhibitors for the chikungunya virus envelope proteins.
Contact scores and energy scores were calculated using an energy cutoff distance of 5.0 A. Our docking technique was validated by docking Ins(1,3) P2 of known FYVE domains into their corresponding solved structures.
