Click to enlarge image.
- 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.
Return to ICM-Chemist-Pro Main Page
Click to enlarge image.
