Ligand-based pharmacophore modelling and virtual screening for the identification of amyloid-beta diagnostic molecules

Design, synthesis, in vitro and in silico evaluation of indole-based tetrazole derivatives as putative anti-breast cancer agents

“…QPlogHERG predicted the risk of cardiac toxicity of the molecules due to blockage of the human ether-a-go-go related gene (HERG) potassium channel, thereby resulting in Torsades de Pointes (TdP), a cardiac disease. 53 All the tested molecules displayed QPlogHERG values within the range of −5.526 to −7.228 (except for 6k and 6l ) and all of them were below −5 representing no risk of cardiac toxicity by the tested molecules.…”

“…(TdP), a cardiac disease. 53 All the tested molecules displayed QPlogHERG values within the range of −5.526 to −7.228 (except for 6k and 6l) and all of them were below −5 representing no risk of cardiac toxicity by the tested molecules.…”

Identification of coumarin derivatives targeting acetylcholinesterase for Alzheimer's disease by field-based 3D-QSAR, pharmacophore model-based virtual screening, molecular docking, MM/GBSA, ADME and MD Simulation study

“…External validation of the best model was confirmed by Pearson-r value exhibiting correlation between observed activity and predicted activity within test set. Pearson-r value close to +1 established strong positive linear correlation ( Marondedze et al, 2020 ).…”