Sentence examples for predictions of binding from inspiring English sources

Docking programmes are generally recognised for making reasonably successful predictions of binding modes, however, the scoring functions used to predict the binding affinity are less reliable [4 6].

Predictions of binding affinity to a given substrate are based on similarities in binding-site signature.

During docking, multiple conformations were observed for the benzene ring part of the molecules in the DHFR active site, making computer-based predictions of binding energy less informative than for more rigid ligands.

Recent studies, especially on model receptor systems, have clarified many of the challenges that must be overcome for robust predictions of binding affinity to be useful in rational design.

The data have been used to design proteins with enhanced stability, activity and altered specificity relative to wild-type, to test computational predictions of binding affinity, and for protein model discrimination.

This map can be used for subsequent molecular modeling and allows for semiquantitative predictions of binding affinities for ligands.

The predicted plasma-protein binding has been estimated by the prediction of binding to human serum albumin; the (log K_{text{HSA}}) parameter (the recommended range for 95% of known drugs is −1.5 to 1.5).

A general strategy for predicting RBP binding involves (1) motif finding and (2) prediction of binding sites using the discovered motifs.

New molecules are docked directly into the binding site, with their highest scoring poses serving as the prediction of binding geometry and the corresponding score being the predicted affinity.

In contrast to aiming at the genome-wide computational prediction of binding sites, our approach for statistical validation requires that the positive predictive value is strongly favoured at the expense of sensitivity.

A central challenge in structure-based ligand design is the accurate prediction of binding free energies.