doi: 10.1016/j.bmc.2008.08.014.
Epub 2008 Aug 7.
Evaluation of ligand-binding affinity using polynomial empirical scoring functions
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- PMID: 18829335
- DOI: 10.1016/j.bmc.2008.08.014
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Evaluation of ligand-binding affinity using polynomial empirical scoring functions
Bioorg Med Chem.
.
Abstract
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.
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