QSAR modeling of acute toxicity by balance of correlations.

Abstract

Optimal descriptors based on the simplified molecular input line entry system (SMILES) have been utilized in modeling of acute toxicity towards rats. Toxicity of 61 benzene derivatives has been modeled by means of balance of correlations for sets of the training (n=27) and calibration (n=24). The obtained models were evaluated with the external test set (n… (More)
DOI: 10.1016/j.bmc.2008.04.055

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