CORAL: building up the model for bioconcentration factor and defining it's applicability domain

Abstract

CORAL (CORrelation And Logic) software can be used to build up the quantitative structure--property/activity relationships (QSPR/QSAR) with optimal descriptors calculated with the simplified molecular input line entry system (SMILES). We used CORAL to evaluate the applicability domain of the QSAR models, taking a model of bioconcentration factor (logBCF) as example. This model's based on a large training set of more than 1000 chemicals. To improve the model is predictivity and reliability on new compounds, we introduced a new function, which uses the Delta(obs) = logBCF(expr)--logBCF(calc) of the predictions on the chemicals in the training set. With this approach, outliers are eliminated from the phase of training. This proved useful and increased the model's predictivity.