Sentence examples for by molecular docking software from inspiring English sources

The possible HSA paeoniflorin binding mode was predicted by molecular docking software AutoDock.

All ligands were sketched in Maestro, prepared using ligprep and docked by Glide molecular docking software (Schrodinger LLC, Bangalore, India) in XP mode.

Subsequently, in the third step, the receptor-ligand interactions are evaluated by computer simulations using molecular docking software, of which AutoDock [ 7], DOCK [ 8], and FlexE [ 9] are just a few examples.

Even though our implementation uses a commercial molecular docking software by default, which is free only for academics, any other docking software can be used with minor adaption.

After the preprocessing step, molecular docking software is used to dock each chemical in the library to the target receptor.

The binding modes of a series of known activity inhibitors docking to Peptide deformylase (PDF) have been studied using molecular docking software AutoDock3.0.5.

In this study a new and improved halogen bonding scoring function (XBSF) is presented along with its implementation in the AutoDock Vina molecular docking software.

To predict the potential active component in the KMP6, docking simulations were performed using molecular docking software.

The MDock is automated molecular docking software for simultaneously docking dioscin with known/available three-dimension crystal structure against drug targets from PDTD with multiple protein structure/conformations downloaded from RCSB Protein Data Bank (PDB) by using the ensemble docking algorithm [ 24].

We modeled the bilirubin binding using the molecular docking software GOLD [ 63].

It is highly desirable to have new molecular docking software capable of multiligand docking, for analyzing and understanding the mode of action of natural products.