Danielle P Wingrove
Experiences of junior dental faculty transitioning from clinician to educator
Journal of dental education
human ethergogorelated gene herg transmembrane protein regulates cardiac action potential inhibition induce potentially deadly cardiac syndrome vitro tests help identify herg blockers early stages however high cost motivates searching alternative costeffective methods primary goal study enhance predherg tool predicting herg blockage achieve developed new qsar models incorporated additional data updated existing classificatory multiclassificatory models introduced new regression models notably integrated shap shapley additive explanations values offer visual interpretation models utilizing latest data chembl v30 encompassing 14364 compounds herg data binary multiclassification models outperformed previous iteration predherg publicly available models notably new version tool introduces regression model predicting herg activity pic50 optimal model demonstrated r2 061 rmse 048 surpassing available regression model literature predherg 50 offers users swift reliable userfriendly platform early assessment chemically induced cardiotoxicity herg blockage tool provides versatile outcomes including classificatory predictions herg blockage prediction reliability ii multiclassificatory predictions herg blockage reliability iii regression predictions estimated pic50 values iv probability maps illustrating contribution chemical fragments prediction furthermore implemented explainable ai analysis xai visualize shap values providing insights contribution feature binary classification predictions consensus prediction calculated based predictions three developed models also present assist users decisionmaking process predherg 50 designed userfriendly making accessible users without computational programming expertise tool freely available httppredherglabmolcombr