Quantitative Structure-Activity Relationship (QSAR)

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• Build prediction models.
• Read in and use prediction models.
• Predict compound properties - LogP, LogS, PSA, hERG, aggregation, CYP3A4, druglikeness, reactive chemical groups, Heats of Formation, Lipinski, etc..
• Various methods for linear and non-linear QSAR including, both regression and classification methods.
• Machine learning tools for regression or classification with the following kernels radial, scalar products, polynomial, sigmoid and tanimoto.
• Cross validation and boot-strapping.
• Save models and apply to large data sets.
• A comprehensive suite of interactive data plotting tools.

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