KRIPO – a structure-based pharmacophores approach explains polypharmacological effects
Tina Ritschel, Tom J.J. Schirris, Frans G. M. Rüssel · Journal of Cheminformatics · 2014
KRIPO was used to explain the molecular mechanism of adverse drug effects of HMG-CoA reductase inhibitors, better known as statins. A previously unknown binding site for statins in cytochrome b, the major subunit of mitochondrial complex III of the oxidative phosphorylation system, was predicted by KRIPO. Combining docking studies with KRIPO and experimental data on complex III inhibition enabled us to explain the molecular details of statin binding to the predicted binding site.