QSARINS: A new software for the development, analysis, and validation of QSAR MLR models

QSARINS (QSAR‐INSUBRIA) is a new software for the development and validation of multiple linear regression Quantitative Structure‐Activity Relationship (QSAR) models by Ordinary Least Squares method and Genetic Algorithm 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, prereduction 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…