Sentence examples for difference between the docking from inspiring English sources

There was not a noticeable difference between the docking score of Withaferin A and Withanone after the docking and after the MD simulations.

Despite the differences between the docking results presented here and the cocrystallization studies described in ref (17), docking of both the SSS and RRR analogues of the QZ59 inhibitors closely reproduced the binding interactions seen in ref (17).

There was less difference between the values of docking score and between values of free energy, indicating that both withaferin A as well as withanone bind to LPKC with almost equal affinity.

Reasonable scoring function not only can correctly assess the docking results, but it also can distinguish the difference between the results of different docking (Bharatham et al. 2014; Li et al. 2015).

c 2D representation and the docking pose of the bioactive showing maximum difference in the docking fitness between the two preparations.

For getting some answers about the possible factors that affected the difference in the docking rank between the two preparations for the decoys, we first looked at the most obvious outliers.

The box plot (Fig. 3a) shows that the bioactive molecule with the highest docking fitness when prepared with MOE (blue arrow), also showed the maximum difference in the docking score (Δ fitness) between the two preparations.

Are they solely due to the difference between docking (i.e., the comparison between poses of the same molecule) and virtual screening (i.e., the comparison between the top-rank pose of several different molecules)?

Therefore, to investigate whether the flexibility of the bioactives is a relevant factor contributing to the screening performance difference between the two preparations, we compared the docking score difference between MOE and Maestro preparations (Δfitness) to the number of rotatable bonds of the respective bioactives.

These qualitative tests revealed no difference between cells bearing docking or non-docking versions of the sensor.

In this way we evaluated the difference between the complex structure obtained by using the docking calculation and the X-ray crystal structure.