ADMEWORKS ModelBuilder is a tool for building mathematical models that can later be used for predicting various chemical and biological properties of compounds. The models are based on values of physicochemical, topological, geometrical, and electronic properties derived from the molecular structure - called descriptors. Keywords: QSAR, QSPR, In Sillico drug design

Features

• Advanced visualization capabilities
• Multiple statistical methods for generating predictive models: Perceptron, Iterative Least Squares Method, Multiple Linear Regression, Stepwise Regression, Leap-and-Bounds Regression, and Genetic Algorithm
• Customizable model cross-validation
• Multivariate/pattern recognition data analysis
• More than 300 predefined descriptor generators and an unlimited number of substructure-related descriptors
• Interactive graphs displaying 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

System Requirements