Sentence examples for molecular docking contributes from inspiring English sources

The AUC for heavy atom count ranking was very similar to the AUC from the AutoDock and ADVina runs, showing that molecular docking contributes no net signal over heavy atom count.

We checked if molecular docking experiments can contribute to the challenge of prediction of inhibitor specificity.

Marina Cañellas, Fátima Lucas and Victor Guallar contributed molecular docking, QM/MM and other computations.

There have been several works describing the use of molecular docking in drug design, not only contributing to a better understanding of the functions of already described active compounds, but also adding to the development of new ones [15].

Such work has been explored by Palmerius, Höst, & Schönborn (2012); they showed that gesture-based input devices that employ force touch sensors coupled to visualizations of biomolecules can help users easily learn how electrostatic interactions contribute to enzyme-substrate kinetics and molecular docking and recognition events.

Molecular docking studies revealed that zinc ion coordination, hydrogen bonding and hydrophobic interactions contributed to the high calculated binding affinities of these compounds toward HDAC2 and that His145, His146, Gly154, Glu103, His183, Asp104, Tyr308 and Phe155 contributed favorably to the binding.

Lastly, enzyme and ligand features contributing to the potency and selectivity differences are analysed by molecular docking.

These findings, combined with the results of molecular docking experiments, demonstrate the importance of residues at positions 166 and 182 for the enantioselectivity of CesA, and may contribute to the development of efficient biocatalysts.

Molecular docking is a key tool in structural molecular biology.

Molecular docking studies further substantiated screening results.

Molecular docking studies have been established.