Construction of an integrated database for hERG blocking small molecules
Fig 5
Step-wise procedure for compound classification.
(a) Classification by unanimous results using all assay values. Positive, unclassified, and negative compounds are shown in red, black, and blue, respectively. The dashed line indicates the threshold value between positive and negative compounds (IC50 = 10μM) (b) Distribution of assay values after removal of outlier values differing more than 10-fold from the mean IC50 values from undefined compounds. (c) Classification by a two-thirds majority of filtered IC50 values. The remaining unclassified compounds with nearly equal numbers of positive and negative assay results were considered as inconclusive compounds, and omitted from the subsequent analysis of physicochemical properties.