Claire L. Gavaghan, Catrin Hasselgren Arnby, Niklas Blomberg, Gert Strandlund and Scott Boyer.
Development, interpretation and temporal evaluation of a global QSAR of hERG electrophysiology screening data, J Comput.-aided Mol. Des. 2007, 21(4), 189-206A combination of D-optimal onion design and hierarchical partial least squares modelling was applied to construct a global model of hERG blockade in order to maximize the applicability domain of the model and to enhance its interpretability. Additionally, easily interpretable hERG specific fragment-based descriptors were developed. The data can be downloaded from QSAR World here: http://www.qsarworld.com/qsar-datasets-gavaghan.php