QSAR-Models, Validation, and IIC-Paradox for Drug Toxicity

Threekindsofdrug toxicities are examined in thismodeling analysis.These are: (i) toxicityof psychotropicdrugs;(ii)cardiac toxicity;and(iii)drugcarcinogenicity.Predictivemodelsfor the toxicitydataarebuiltupbytheMonteCarlotechnique.Thesimplifiedmolecularinput-lineentry system(SMILES)isusedfortherepresentationofthemolecularstructure.Quantitativestructure– activityrelationships(QSAR)developedherearemathematicalfunctionsofcorrespondingSMILES. Theindexofidealityofcorrelationwastestedasatooltoimprovepredictivepotentialofthesemodels. KeywoRDS Drug Toxicity, Index of Ideality of Correlation, Monte Carlo Method, QSAR

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