Statistical potentials and scoring functions applied to protein-ligand binding.

@article{Gohlke2001StatisticalPA,
  title={Statistical potentials and scoring functions applied to protein-ligand binding.},
  author={Holger Gohlke and Gerhard Klebe},
  journal={Current opinion in structural biology},
  year={2001},
  volume={11 2},
  pages={231-5}
}
In virtual screening, small-molecule ligands are docked into protein binding sites and their binding affinity is predicted. Knowledge-based, regression-based and first-principle-based methods have been developed to rank computer-generated binding modes. As a result of still existing deficiencies, a best compromise might be the combination of several scoring schemes into a consensus scoring approach.