Kohonen and CPANN toolbox (for MATLAB): a collection of MATLAB modules for developing Kohonen Maps and Counterpropagation Artificial Neural networs (CPANNs), Supervised Kohonen networks and XY-fused networks.

Classification toolbox (for MATLAB): a collection of MATLAB modules for calculating classification (supervised pattern recognition) multivariate models: Discriminant Analysis, Partial Least Square Discriminant Analysis (PLSDA), Classification trees (CART), K-Nearest Neighbors (kNN) and Soft Independent Modeling of Class Analogy (SIMCA).

Reshaped Sequential Replacement Toolbox (for MATLAB): is a collection of MATLAB modules for carrying out variable selection based on the Reshaped Sequential Replacement (RSR) algorithm. The RSR algorithm can be used both in regression and classification. The implemented methods are Ordinary Least Squares (OLS) (sometimes called Multiple Linear Regression - MLR) and Principal Component Regression (PCR) in regression and K Nearest Neighbours (kNN) in classification. A pseudo-graphical user interface (p-gui), which assists loading the data, creating the options and launching the calculation, is also provided with the toolbox.

Applicability Domain toolbox (for MATLAB): a collection of MATLAB modules for calculating the Applicability Domain (AD) of a set of samples and verify if test samples are inside or outside the AD. The toolbox can calculate AD approaches based on several strategies, such as: bounding box,bounding box on PCs, convex hull, leverage, distance to centroid, k Nearest Neighbours (kNN) approach with fixed k, k Nearest Neighbours (kNN) approach with variable k, Potential Functions.

The V-WSP variable reduction for MATLAB is a routine for calculating unsupervised variable reduction based on V-WSP algorithm.

MOLMAP multiway toolbox (for MATLAB): a collection of MATLAB modules for calculating MOLMAP scores on multiway data.

Matlab modules for Caiman (Classification And Influence Matrix ANalysis): a classification method exploiting the properties of the diagonal terms of the influence matrix.

Molecular Descriptor Correlations: a free tool for the analysis of molecular descriptor correlations calculated on 221,860 molecules.

Matlab modules for Hasse distances: a novel chemometric approach based on the partial ordering technique and the Hasse matrix.

Matlab modules for Variable Reduction Testbench: for the application of several methods for variable reduction based on correlation analysis

Distance-based optimal design (for MATLAB): routine for Distance-based optimal design divides a set of samples in two sets (training set and a complementary set).

Software and code |