A Set Of 72 Kinase Inhibitors
Jenny Balfer, Hu, Ye, Jürgen Bajorath · Zenodo (CERN European Organization for Nuclear Research) · 2014
A set of 72 known kinase inhibitors was assembled from ChEMBL release 18. For each inhibitor, MACCS and ECFP4 representations are provided. Both fingerprints were calculated using an in-house implementation based upon OpenEye's OEChem toolkit. For MACCS, we used SMARTS patterns adapted from RDKit.