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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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