Quantitative Structure Toxicity Relationship (QSTR)
Feng Cheng, Vijaykumar B. Sutariya, Bruce B. Downs · 2012
ANNs were also widely used in pharmacotoxicology, especially in QSTR studies. QSTR is a mathematical relationship between the chemical’s quantitative molecular descriptors and its toxicological activities. QSTR models can be applied to predict the toxicity of compounds. Similar to QSAR, the molecular descriptors of QSTR are derived from physicochemical properties of the compounds. These descriptors are then correlated with a toxicological response of interest through ANNs modeling. For example, Gao et al. [4] developed an ANN-based prediction model of the bio-toxicity of substituted benzene. In this study, 78 substituted benzene compounds were chosen to establish and validate ANN-QSTR models. Five topological indexes were chosen as input nodes of network and the optimum network was 5-17-1. The ANN-QSTR model was validated by 23 substituted benzene compounds. The correlation coefficient between predicted and actual toxicological activities of these compounds was found to be 0.9088.