Published May 2, 2014
| Version v1
Dataset
Open
A Set of 72 Kinase Inhibitors
Authors/Creators
- 1. Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany.
Description
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.
Files
Files
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md5:fb24603885060a5d2e7bb8fee372c26c
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