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ADMEWORKS ModelBuilder - Functionality

  • 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.