Logistic QSAR

The present applications illustrate the reliability of the BioAct-ChemReact logistical-QSAR algorithm in modeling specific biological-chemical interactimis for various species, particularly its ability to discriminate between tumor promotion, bio-accumulation, ecotoxicity, and carcinogenity, as presented and analyzed... 

Arena VC, Sussman NB, Mazumdar S, et al. The utility of structure-activity relationship (SAR) models for prediction and covariate selection in developmental toxicity Comparative analysis of logistic regression and decision tree models. SAR QSAR Environ Res. 2004 15(1) 1-18. 

Probabilistic QSAR models, logistic PLS and local similarity assessment, SVM and random forest N = 907 compounds from the literature CYP3A4 IC50. <40 j,M = active IC50 > 60 pM = inactive. PubChem data on N = 11,060 molecules. Fragment descriptors were used. As reliability index increases, prediction accuracy increases but fewer compounds belong to the applicability domain. Prediction accuracy may be 93% but only 41 % of the PubChem dataset is used. 206... 

Keywords Ab initio computations AhR-mediated toxicity Algebraic norm Carcinogenity Chemical hardness Conceptual DPT Electronegativity EROL activity Logistic enzyme kinetics Pimephales promelas QSAR Rats Toxicity... 

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