Sentence examples for by the docking score from inspiring English sources

Ranked by the docking score, the top five predicted poses are almost identical.

The top 20 docking models ranked by the docking score were selected from the biggest cluster for further analysis.

Mutant F1174L complex exhibited the least binding affinity towards crizotinib, which was confirmed by the docking score of 5432 and ACE value of −144.17.

If this similarity can be demonstrated from CPI vectors, the efficacy of CPI could be broadened, e.g., the drug efficacy could be predicted by using the docking score vector of a drug towards multi-protein set.

The docking output results were represented by the docking scores as Gibbs free energy of binding (ΔGbind), and they were further converted to the predicted inhibition constants (Kipred).

Table 2 (full breakdown in ESI Table 4 †) reports the results of the free energy calculations based on the lowest energy docked poses, along with the RMSD of the poses with respect to the crystal ones and the binding free energy predicted by the docking scoring function for the same ligand.

For this we divided the docking score by the square root of the number of heavy atoms (N1/2) or the cubic root of the squared number of heavy atoms (N2/3) [41].

where affinity can be any binding measurement, in our case the docking score; x is derived by fitting the maximal ligand efficiency (LE max ) values from all 12 docking screens against HAC, to a logarithmic function of the form: ln ( L E m a x ) = k - x ln ( H A C ) (2).

In this study we derived cutoff scores either by using the docking scores of the cocrystal structure ligands or by averaging the docking or weighted scores of all the ligands binding to the five crystal structures (Table 1).

The results of the docking score are listed in Table 1 and all candidates are ranked by LibDock Score.

The results of molecular docking are ranked according to the docking score.