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J. Chem. Inf. Model. In Journal of Chemical Information and Modeling, Vol. 52, No. 11. (16 October 2012), pp. 2807-2811, doi:10.1021/ci3003599 Key: citeulike:11510577
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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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