OpenEye Scientific is now part of Cadence

OpenEye Machine Learning and Molecule Explainer

Build machine learning models, assess model quality, visualize and understand the results – all in one environment.

Machine learning (ML) models are typically opaque to the user, producing predictions that are difficult, if not impossible to interpret. 

Unlike other opaque approaches, the ML tools in Orion allow you to build models, assess quality, and understand your results in a chemically intuitive way.

In addition to building ML models, users also have access to pre-trained ML models for solubility and hERG toxicity.

OpenEye Machine Learning Molecule Explainer
With OpenEye’s Molecule Explainer, machine learning is no longer just a unknown-box system. Scientists can visualize areas of a molecule the algorithm considers important for the predicted property.


  • Transparency. Explains predictions with molecular annotations
  • Confidence. Domain of applicability is provided with the predicted values
  • Performance. Extremely fast model building and computation
  • Customisability. Guided workflows and pre-trained models (solubility and hERG toxicity) are provided
  • Control. Highly parameterizable for novice use and expert control
  • Modularity. Integrate with other physics-based and cheminformatics methods and pipelines
OE ML Floe Results with Class Confidence
OpenEye’s machine learning results let you easily assess the quality of the prediction. For each prediction, a class confidence (low, medium, or high) is provided to help you determine trustworthiness of the predicted value.

OpenEye’s guided workflows (Orion® Floes) are designed to help you quickly build and assess your machine learning models. The built-in Molecule Explainer(TM) feature provides you with an easy to understand visual explanation of the predicted physical properties for your small molecules.

Learn More

OpenEye’s machine learning tools help you generate data-driven models, speed up your drug design process, and reduce cost by reducing failure rates.

Orion Small Molecule Discovery Machine Learning


And, you can also WATCH OpenEye’s miniWebinar recording from September 8, 2022 on machine learning with one of our domain expert scientists, Sayan Mandal, Ph.D.

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