Evaluation of ligand-binding affinity using polynomial empirical scoring functions Original Research Article

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.