Sentence examples for improving docking from inspiring English sources

This shows that, contrary to a widespread belief, improving docking does not necessarily help in improving VS, at least with the semi-rigid procedure (flexible ligand and rigid protein).

To explicitly account for protein flexibility in virtual screening, multiple protein conformations have been employed for improving docking accuracy, which has been reviewed.

Comparisons with other approaches to improving docking with contact predictions is not easy because these alternatives tend to strongly couple filtering and scoring and do not report on the specific effect of constraints in the filtering stage.

In previous papers we explored the possibility of improving docking simulations with geometric constraints [ 11], showed how propagation is implemented in BiGGER in order to allow pruning the search space with such constraints [ 9] and presented some preliminary work on how such constraints could be inferred from sequence data [ 12].

Quantum mechanical polarization of the ligand also has been shown to greatly improve docking accuracy [19].

Future experiments with enriched libraries of inactive compounds may improve docking and scoring performance.

It is shown that mobility of the protein atoms improves docking positioning accuracy.

Our work also demonstrates how activity-constraints can markedly improve docking to reduce inactive false positives.

Protein ligand interaction fingerprints are a powerful approach for the analysis and assessment of docking poses to improve docking performance in virtual screening.

Upgraded version of KKR1 was KKR2 and has improved docking score, binding interactions and best fit in the binding pocket.

Several attempts have been made to improve docking by applying consensus scoring approaches using multiple structures or softwares or by rescoring compounds using normalization procedures [2 4].