Sentence examples for docking process in from inspiring English sources

For achieving this, we aim at studying the impact of the two preparation schemes on the chemotype recognition during the docking process in a subsequent publication.

Because of the heuristic and the stochastic nature of the docking process in GOLD [31], we defined a "safety margin" of ±0.05 resulted from the deviation of multiple runs representing a non-significant change of ΔpROC-AUC ΔpROC-AUC], and to avoid over-interpreping small changes in docking performance.

Despite the fact that the docking process in Glide is deterministic and multiple docking runs of the same input data yields exactly the same output every time [31], we still considered the "safety margin" of ±0.05 ΔpROC-AUC ΔpROC-AUCvoid over-interpreping small changes in docking performance.

The docking process in HADDOCK is driven by ambiguous interaction restraints (AIRs), which are derived from the available experimental information on the residues involved in the intermolecular interaction.

For instance, a force may be applied to a hemagglutinin to study potential conformational changes or to a drug (ligand) to analyse the docking process in between a drug and a neuraminidase.

MEGADOCK has already been parallelized using MPI and OpenMP for multiple combinations of protein pairs [ 16, 17]. Figure 1 shows the flow of the docking processes in MEGADOCK, where the flow is based mainly on the Katchalski-Katzir algorithm.

Docking protocol was evaluated through re-docking process in which the co-crystallized compound was extracted and re-docked into the binding cavity, and the quality of docking protocol was evaluated through root mean square deviation (RMSD ≤2 Å is considered as best).

Hence, using the 'induced fit docking' protocol, which permits more structural changes during the docking process, resulted in negligible changes in the binding mode of the inhibitors.

We have some additional evidence that such a docking process occurs in Fe3+-HO2R.

The docking process resulted in estimated binding energies [−6.83 kcal/mol to −7.9 kcal/mol] which are closer to the positive controls or Non-Steroidal Anti-Inflammatory Drugs (NSAIDs) [−4.55 kcal/mol to −10.84 kcal/mol].

Parameters used in the docking process are shown in Table 2.