Journal
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Volume 52, Issue 11, Pages 2807-2811Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ci3003599
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Protein-protein interfaces (PPIs) are an important class of drug-targets. We report on the first large-scale validation study on docking into PPIs. DrugScore-adapted AutoDock3 and Glide showed good success rates with a moderate drop-off, compared to docking to classical targets. An analysis of the binding energetics in a PPI allows identifying those interfaces that are amenable for docking. The results are important for deciding if structure based design approaches can be applied to a particular PPI.
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