We have collated literature data for 99 diverse hERG inhibitors to generate Kohonen maps, Sammon maps, and recursive partitioning models. Our aim was to investigate whether these computational models could be used either individually or together in a consensus approach to predict the binding of a prospectively selected test set of 35 diverse molecules and at the same time to offer further insights into hERG inhibition. The recursive partitioning model provided a quantitative prediction, which was markedly improved when Tanimoto similarity was included as a filter to remove molecules from the test set that were too dissimilar to the training set (r2 = 0.83, Spearman rho = 0.75, p = 0.0003 for the 18 remaining molecules, >0.77 similarity).The datasets can be downloaded from the WSAR world pages: http://www.qsarworld.com/qsar-datasets-ekins.php

Presented herein is a naive Bayes classifier to categorize hERG blockers into active and inactive classes, by using a universal, generic molecular descriptor system. The naive Bayes classifier was built from a training set containing 1979 corporate compounds, and exhibited an ROC accuracy of 0.87. The model was validated on an external test set of 66 drugs, of which 58 were correctly classified. The dataset is available from QSAR World: http://www.qsarworld.com/qsar-datasets-sun.php

68 Compounds and their hERG pIC50 values have been provided in the paper."A-56268" was retrieved as "Clarithromycin" and "Hismanal" as "Astemizole" from ChemIDPlus. "RP-58866" was not found at ChemIDPlus. Thus, 67 compounds and their pIC50 values have been provided here. The compounds used as a 'test set' have been labelled so in the AMP file. The dataset is available from the QSAR World website: http://www.qsarworld.com/qsar-datasets-keseru.php

A second polymorph of the title compound [systematic name: 1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol], C24H26N2O4, is described. The other polymorph [Chen, Zeng, Yu & Xu (1998). Jiegou Huaxue (Chin. J. Struct. Chem.), 17, 325-328] also crystallizes in the space group P21/c, but differs in two torsion angles of the chain connecting the aromatic residues. On the other hand, the hydrogen-bond patterns of the two polymorphs are rather similar.