Every model prediction is associated with an estimate of its confidence. You can see these by clicking on the ‘show statistics’ icon on the toolbar.
For numerical predictions, the value shown is a standard deviation around the predicted value.
For a classification prediction, the value is a probability that the value lies within the predicted class.
Be careful interpreting these; a more confident numerical prediction will have a lower standard deviation, but a more confident classification will have a higher probability.
In this example we will illustrate how knowledge-based predictions of toxicity can be used within a MPO environment to guide the selection and design of compounds with a good balance of properties and reduced risk of toxicity.
This model calculates the “exact mass” of a molecule based upon the masses of the most abundant isotopes of its…
This worked example uses StarDrop’s Surflex eSim3D module to assess a small library of compounds for their similarity to known Heat Shock Protein 90 (HSP90) ligands. ideo archive.
