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Title: Targeting the inactive pocket of protein kinases: computational screening based on ligand conformation

Datasets: To validate the virtual screening approach, we have used two large diverse datasets. The first one contains a dataset of unique 683 Type I and 59 Type II kinase inhibitors extracted from the MOE Kinase database provided in MOE 2010.10 software. Amongst a total of 2328 protein kinase crystal structures available, the original MOE Kinase database contains 1180 and 135 protein kinases with DFG-in and DFG-out conformations respectively. A small number of kinase inhibitor scaffolds were not used in this study, such as allosteric binders or when the DFG motif was not determined by crystallography. Type I and Type II kinase inhibitors are classified based on the conformation of the phenylalanine or tyrosine from the DFG motif located at the N-terminus of the activation segment. Importantly, we have removed the four Type II kinase inhibitors (doramapimod from 1KV2, imatinib from 1IEP, sorafenib from 1UWH, nilotinib from 3CS9) used to build initially the pharmacophore query. The second dataset used in this study contains a database of the Directory of Useful Decoys modified by Hinselmann and co-workers.