Journal
BIOORGANIC & MEDICINAL CHEMISTRY
Volume 16, Issue 20, Pages 9378-9382Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmc.2008.08.014
Keywords
empirical scoring functions; virtual screening; protein-ligand; docking
Funding
- CNPq
- Instituto do Milenio (CNPq-MCT)
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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. (c) 2008 Elsevier Ltd. All rights reserved.
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