Optibrium

The Auto-Modeler gives both novice and expert users access to the tools needed to thoroughly analyse data and produce validated, predictive models. Output from the Auto-Modeler includes Glowing Molecule results, giving you an instant visual link between structure and properties.

For users who are not computational experts, the Auto-Modeler can:

• Automatically generate models: multiple advanced modeling techniques can be applied to data, helping you identify the most appropriate model
• Train, test and validate: split your data into sub-sets using automatic clustering to rigorously validate your models
• Descriptor libraries: molecular descriptors such as molecular weight, logP and polar surface area and 2D structural descriptors are included with the Auto-Modeler

For expert users, facilities are provided to:

• Manually split data sets
• Choose modeling techniques to apply
• Input your own descriptors, including experimental data
• Download data sets with cluster information, descriptor values and more.

If you would like to know more about how these models work, take a look at the FAQs. The Auto-Modeler is available as an optional module for StarDrop. To find out more about StarDrop and the Auto-Modeler module or to arrange an online demonstration please contact us.