Independent tool for prediction of the hERG channel inhibition potential. Input data consists of calculated physico-chemical descriptors of the chemical entities and in vitro experiment conditions. Output is reported either as binary value (IC50 value below/above 1 microM) or pIC50 value, or concentration - inhibition correlation. Software is based on the Random Forests and artificial neural network models which are available from the source code repository. one is written in Java and system independent. ToxComp one is freely available under the GNU-GPL license!
The BDTcomparator facilitates the selection of the best performing binary classification model or binary diagnostic procedure from the many possible alternatives by comparing their predictions with a known output, measured with the use of a system recognized as the gold standard. The program calculates the estimates of accuracy, sensitivity, specificity, predictive values and diagnostic likelihood ratios along with appropriate confidence intervals. Furthermore all pairwise comparisons with respect to the above mentioned measures are calculated. The formatted results can be exported to a text-file. BDTcomparator binaries are freely available to download either for Linux_x64 or Linux_x86 or Win32 under the GNU-GPL licence!