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Bioorg Med Chem. 2008 Oct 15;16(20):9378-82. doi: 10.1016/j.bmc.2008.08.014. Epub 2008 Aug 7.

Evaluation of ligand-binding affinity using polynomial empirical scoring functions.

Author information

1
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

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.

PMID:
18829335
DOI:
10.1016/j.bmc.2008.08.014
[Indexed for MEDLINE]

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