title: 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.
authors.affiliation: Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156 Milano, Italy.
authors.forename: A A
authors.initials: AA
authors.lastname: Toropov
authors.forename: A P
authors.initials: AP
authors.lastname: Toropova
authors.forename: A
authors.initials: A
authors.lastname: Lombardo
authors.forename: A
authors.initials: A
authors.lastname: Roncaglioni
authors.forename: E
authors.initials: E
authors.lastname: Benfenati
authors.forename: G
authors.initials: G
authors.lastname: Gini
mesh_terms: D021281:Quantitative Structure-Activity Relationship; D012984:Software