Sentence examples for docking performance of from inspiring English sources

(A) Comparison between the docking performance of PharmDock with and without Monte Carlo (MC) optimization.

Hence, the docking performance of 75%% of bioactives is not much influenced by the preparation scheme, while in the subset (25%%), higher flexibility and size of the compound can explain the observed differences partially.

We then demonstrate that the introduction of moderate target flexibility into the simulation procedure increases both the diversity of the screen and the overall docking performance of the method.

In what follows, the docking performance of the four programs is first evaluated; then, for each program, the relationship between the performance and the properties of the proteins and the small molecules is investigated and the docking and virtual screening performances are compared; finally, two procedures to improve the chances of obtaining correct poses are explored.

However, the cap-helix structures were altered by the constraint, which had a subsequent effect on the docking performance of the structures (fig. 3 and table 1).

We compared docking performance to that of the empirical screen on a set of 20 HADSF members with a solved unliganded crystal structure (Table 1).

To demonstrate how these two novel docking features can benefit the docking performance, examples of using the confined and constraint docking are shown in this section.

This collection of 85 protein-ligand complexes, which was developed for the validation of docking performance, contains ligands which are manually adjusted with respect to their protonation and tautomeric states.

Encouraged by the covalent docking performance in recovering the geometries of bound substrates, and enriching for known vs decoy substrates in retrospective screens, we next covalently docked prospectively against structures of HADSF members for which no function was known.

It has been reported that interaction fingerprints are appropriate to evaluate molecular docking performance due to their accurate representation of docking poses [73].

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