Sentence examples for docking performance of the from inspiring English sources

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).

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.

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

The best-performing structures from the first generation were consequently selected for the next generation and the steps were repeated in an iterative fashion until maximum docking performance of receptor structures to enrich active compounds was reached.

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.

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).

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.

This small group of compounds causes the docking performance to improve always, when switching the bioactives preparation from Maestro to MOE in the match vs. mismatch assessment of Fig. 1.

Because this ratio is almost exactly 1 1, it does not provide any clues for understanding why the docking performance for ACE is superior in case of the MOE preparation.