Sentence examples for between the calculated binding from inspiring English sources
The correlation coefficient between the calculated binding free energy with automated molecular docking and the experimental binding free energy was 0.83.
A good correlation between the calculated binding free energies and the experimental inhibitory activities suggests that the identified binding conformations of these potential inhibitors are reliable.
Similar binding conformations of these inhibitors and good correlations between the calculated binding free energies and experimental biological activities suggest that the binding conformations of these inhibitors derived from docking procedure were reasonable.
The agreement between the calculated binding free energies and the experimentally-derived binding free energies suggests that the combined MD and QM/MM-PBSA approach may be used as a valuable tool to accurately predict the CYP2A6-inhibitor binding affinities in future computational design of new, potent and selective CYP2A6 inhibitors.
The relationships between the calculated binding free energies and the molecular weights, KOA, BCF, and t1/2 values for the PCBs were statistically significant (P < 0.01), whereas the relationship between the calculated binding free energies and the IC50 for the PCBs was not statistically significant (P > 0.05).
The relationships between the calculated binding free energies and migration (octanol air partition coefficients, KOA), persistence (half-life, t1/2), toxicity (half maximal inhibitory concentration, IC50), and bioaccumulation (bioconcentration factor, BCF) values for the PCBs were used to gain insight into the degradation of PCBs in the presence of biphenyl dioxygenase.
The calculated binding energy between them is found to be ~ 0.7 eV.
In the present study, we systematically investigated the influence of a range of parameters on the correlation between experimental and calculated binding free energies of type II c-Met inhibitors.
However, in our study, the correlation coefficient between the experimentally determined and calculated binding energies increased by considering only the hits where the first rank result yielded an RMSD within 2 Å of the actual X-ray structure in docking calculation.
In this study, good correlation (R2 = 0.894) between calculated binding energies and experimental inhibitory activities is obtained.
We next asked whether there exists a correlation observed between experimental IC50 and calculated binding free energy as IC50 values were found to be strongly correlated (R = 0.887) with KD values in the work of Magotti and co-workers.
