Evaluation of ligand-binding affinity using polynomial empirical scoring functions

Assessing protein–ligand interaction is of great importance for virtual screening initiatives in order to discover new drugs. The present work describes a set of empirical scoring functions to assess the binding affinity, involving terms for intermolecular hydrogen bonds and contact surface. The results show that our methodology works better to predict protein–ligand affinity when compared with XSCORE, a popular empirical scoring function.

We describe here the use of a new set of empirical scoring functions to assess ligand-binding affinities. This figure illustrates one of the complex used in the test set.Figure optionsDownload as PowerPoint slide