Build and validate robust QSAR models tailored to your chemistry and data
This module gives both novice and expert users access to the tools needed to produce validated, predictive models. Output from the Auto-Modeller™ includes Glowing Molecule™ results that help to visualise the structure-activity relationships captured from your chemistry and data.
Even if you are not an expert in modelling you can:
- Automatically generate predictive models
- Use multiple advanced modelling techniques, including Gaussian Processes, Random Forests, Radial Basis Functions, PLS and Decision Trees
- Train, test and validate: automatically split your data into sub-sets to rigorously choose and validate the best model
- Use a suite of built-in descriptors; MWt, logP, polar surface area and many other 2D structural descriptors are included with the Auto-Modeller
As an expert user you can also manually tune modelling methods, define your own data set splits and descriptors and access detailed analyses of the results.
With its comprehensive suite of integrated software, StarDrop™ delivers best-in-class in silico technologies within a highly visual and user-friendly interface. StarDrop™ enables a seamless flow from the latest data through predictive modelling to decision-making regarding the next round of synthesis and research, improving the speed, efficiency, and productivity of the discovery process.
The Auto-Modeller is available as an optional module for StarDrop. To trial StarDrop please complete the form and a member of the team will get in touch to understand your needs and get you set-up with a licence that works best for you.
WITH A RANGE OF
StarDrop's™ core features can be extended with a comprehensive range of optional plug-in modules; predictive models for ADME properties, Phase I and II metabolic routes and toxicity; automatic QSAR model building; 3D SAR analysis; and de novo design to stimulate the search for new optimisation strategies.