Sentence examples for assessment of the docking from inspiring English sources

All these considerations make this dataset of 100 protein/ligand complexes adequate for the assessment of the docking programs.

Therefore, the assessment of the docking programs based on this metric is similar to DE, showing the pertinence of the choice of the α values.

A major challenge of these approaches is the correct assessment of the resulting docking poses to identify the most likely binding mode for each molecule and generate a relative ranking of different molecules [2].

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

An assessment script monitors the overall progress of the docking jobs and, should runtime limits be exceeded, it notifies the user that a restart is required.

This test was suggested as a robust investigation of the discriminatory power of distinct virtual screening methods, and was previously used for the comparative assessment of docking and scoring functions.

This approach will enable the assessment of the effects of mutations on drug binding by analyzing changes in docking scores and in docking conformations induced by a certain mutation.

Hence, we developed a web-based tool named the Kinase Resistance Docking System (KRDS) that enables the assessment of the effects of mutations on kinase-ligand interactions.

An efficient and accurate energy assessment of the ligand conformations is as important to the success of a docking simulation as the power of the search algorithm.

Similarly, an interactions-based accuracy classification method [44] has been shown to provide a superior assessment of docking pose quality compared to simple RMS deviations from crystal structure poses.

Both docking scores were within the standard error of the docking program suggesting similar binding affinities.