Sentence examples for molecular docking software from inspiring English sources

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

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

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.

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.

When these criteria were applied to a set of 728 structures previously used to validate molecular docking software, only 17% were found to be acceptable.

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 paper, we present a scalable, reusable platform to choreograph large virtual screening experiments over a computational grid using the molecular docking simulation software DOCK.

Herein, structural computational approach is conducted to elucidate the Nb-AahII interactions that support the biological characteristics, using Nb multiple sequence alignment (MSA) followed by modeling and molecular docking investigations (RosettaAntibody, ZDOCK software tools).

Molecular docking calculations using AutoDock Vina software shows that PBTAs are proportionally oriented in the pocket of CYP1A1, establishing π-π stacking attractive interactions between the triazole group and the Phe224, as well as, the hydrogen bonds of the terminal NH2 over the benzotriazole units with the Asn255 and Ser116 amino acids.

Molecular docking study was performed with GLIDE docking software.

Vina is a new software for molecular docking and was designed to be compatible with AutoDock4 file formats.