Quantitative/qualitative structure-activity relation's analysis.
Multiple statistical methods for generating predictive models: Perceptron, Iterative Least Squares Method, Multiple Linear Regression, Stepwise Regression, Leap-and-Bounds Regression, Genetic Algorithm, Fuzzy Adaptive Least Squares, k Nearest Neighbors, ADA Boost and Support Vector Machine.
Customizable cross-validation of models.
Multivariate/pattern recognition data analysis.
ADMET data analysis.
Near 400 predefined descriptors and an unlimited number of substructure-related descriptors.
Interactive graphs that display property distribution, predicted vs. actual activity, property correlations, clustering of samples and properties and others.
Interactive graphical feature and outlier selection tools.
Automated statistical tools for feature and sample selection.
SDF and CSV file import/export.
Please note that functionality varies depends on version: Enterprise, Standard or Student. For more information, please see Demo & Downloads.