Specificity Quantification of Biomolecular Recognition and its Implication for Drug Discovery
News Mar 26, 2012
The strategy is to simultaneously optimize the quantified specificity of the ‘‘native’’ protein-ligand complex discriminating against ‘‘non-native’’ binding modes and the affinity prediction. The benchmark testing of SPA shows the best performance against 16 other popular scoring functions in industry and academia on both prediction of binding affinity and ‘‘native’’ binding pose. For the target COX-2 of nonsteroidal anti-inflammatory drugs, SPA successfully discriminates the drugs from the diversity set, and the selective drugs from non-selective drugs. The remarkable performance demonstrates that SPA has significant potential applications in identifying lead compounds for drug discovery.
This article was published online in Scientific Reports and is free to access.
Penn Medicine Biochemist Receives Major Award for Research on Epigenetic Protein Modifications via Mass SpecNews
Benjamin A.Garcia, PhD, an expert in quantitative proteomics and Presidential Professor of Biochemistry and Biophysics in the Perelman School of Medicine at the University of Pennsylvania, has been awarded the Biemann Medal by the American Society for Mass Spectrometry (ASMS). The early-career award recognizes significant achievement in basic or applied mass spectrometry.
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