QSARINS (QSAR-INSUBRIA) is a new software for the development and validation of multiple linear regression (MLR) Quantitative Structure-Activity Relationship (QSAR) models by Ordinary Least Squares (OLS) method and Genetic Algorithm (GA) for variable selection. This program is mainly focused on the external validation of QSAR models. Various tools for explorative analysis of the datasets by Principal Component Analysis, pre-reduction of input molecular descriptors, splitting of datasets in training and prediction sets, detection of outliers and interpolated or extrapolated predictions, internal and external validation by different parameters, consensus modeling and various plots for visualizations are implemented. QSARINS is a user-friendly platform for QSAR modeling in agreement with the OECD Principles and for the analysis of the reliability of the obtained predicted data. The Insubria PBT Index model for the prediction of the cumulative behaviour of new chemicals as Persistent Bioaccumulative and Toxics (PBTs) is implemented. Additionally, QSARINS allows the user to validate single models, pre-developed using also different software.
QSARINS: A new software for the development, analysis, and validation of QSAR MLR models
GRAMATICA, PAOLA;PAPA, ESTER;
2013-01-01
Abstract
QSARINS (QSAR-INSUBRIA) is a new software for the development and validation of multiple linear regression (MLR) Quantitative Structure-Activity Relationship (QSAR) models by Ordinary Least Squares (OLS) method and Genetic Algorithm (GA) for variable selection. This program is mainly focused on the external validation of QSAR models. Various tools for explorative analysis of the datasets by Principal Component Analysis, pre-reduction of input molecular descriptors, splitting of datasets in training and prediction sets, detection of outliers and interpolated or extrapolated predictions, internal and external validation by different parameters, consensus modeling and various plots for visualizations are implemented. QSARINS is a user-friendly platform for QSAR modeling in agreement with the OECD Principles and for the analysis of the reliability of the obtained predicted data. The Insubria PBT Index model for the prediction of the cumulative behaviour of new chemicals as Persistent Bioaccumulative and Toxics (PBTs) is implemented. Additionally, QSARINS allows the user to validate single models, pre-developed using also different software.
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