Sentence examples for molecular docking programs from inspiring English sources

Along with VinaXB, XBSF is also suitable for a wide array of molecular docking programs and the virtual screening process.

Presented here is a comparative evaluation of eight molecular docking programs (Autodock Vina, Fitted, FlexX, Fred, Glide, GOLD, LibDock, MolDock) using sixteen docking and scoring functions to predict the rank-order activity of different ligand series for six pharmacologically important protein and enzyme targets (Factor Xa, Cdk2 kinase, Aurora A kinase, COX-2, pla2g2a, β Estrogen receptor).

For example, we hope to run molecular docking programs and show computationally predicted protein binding constants and binding sites between two proteins.

Furthermore, we found that using sub-scores from the scoring functions of the individual molecular docking programs can lead to pronounced enrichments of inhibitor identification, even if no enrichment is gained using the main scoring function.

In docking-based IVS, a panel of proteins is screened by a molecular docking program to identify potential targets for a query ligand.

To run a docking-based IVS study, at least two components are required, a protein database and a molecular docking program.

Briefly, a molecular docking program is designed to predict a complex structure based on the known 3D structures of its components.

Computer Aided Drug Design CADDD) molecular docking program used in this study and as a result Rifabutin was retrieved as structurally similar drug molecule to Lixisenatide (A widely used GLP-1 agonist).

In this work, the focus has been set on the implementation and the validation of the fast and robust knowledge-based objective function PMF04 into the molecular docking program PARADDOCKS (Parallel Docking Suite) [1].

Our objective function is based on the hydrogen bonding term of the Boehm scoring function [14] which has been designed to correctly reflect protein-ligand interactions and is used in the FlexX [15] molecular molecular docking program.

The molecular docking program GOLD version 5.1 (Cambridge Crystallographic Data Centre, Cambridge, UK) (Jones et al. [1997]) was used to study the substrate-binding pocket of T. curvata polyester hydrolases.