QSAR-modeling of toxicity of organometallic compounds by means of the balance of correlations for InChI-based optimal descriptors

Abstract

Quantitative structure–activity relationships (QSAR) for toxicity toward rats (pLD50) have been built by means of optimal descriptors. Comparison of the optimal descriptors calculated using the International Chemical Identifier (InChI) with the optimal descriptors calculated using the simplified molecular input line entry system (SMILES) has shown that the… (More)
DOI: 10.1007/s11030-009-9156-6

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