The inhibition of the human ether-a-go-go (hERG) ion channel may cause QT interval prolongation, which eventually can result in torsades de pointes (TdP) and even death. Hence cardiotoxicity caused by the inhibition of hERG is a major liability within the drug development process.[1] To avoid such a severe adverse effect, it makes good sense to understand which chemical transformation can have a positive impact on the hERG inhibition.
hERG_Matched_Molecular_Pair_analysis is a Knime workflow capable of fetching hERG data from the ChEMBL database. A Matched Molecular Pair analysis is then performed to allow a bar chart data visualisation. The positive, negative or neutral impact percentage of each transformation can be visualize as a stacked bar chart.
Below are some of the best transformation:
[1] Journal of Cheminformatics volume 11, Article number: 9 (2019)