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.
de Azevedo
Walter Filgueira
WF
Faculdade de Biociências, Pontifícia Universidade Católica do Rio Grande do Sul, Av. Ipiranga, 6681, Bairro Partenon, Porto Alegre CEP 90619-900, Brazil. walter@azevedolab.net
Dias
Raquel
R
D036262:Empirical Research; D006860:Hydrogen Bonding; D008024:Ligands; D008954:Models, Biological; D013499:Surface Properties
D008024:Ligands