Building a Model

You can build your own predictive model for predicting chemical, biochemical, and biological properties.

Before you begin:
  • Make sure you have access to a 3DEXPERIENCE platform dashboard that includes GTD and 3DDrive. You can create a custom dashboard if required. For more information, see Creating a GTD Dashboard.
  • Building a pharmacophore model requires the Generative Therapeutics Scientist or the Small Molecule Scientist role. If the option to build a pharmacophore model is not available, contact your 3DS sales representative.
  • Obtain an SD file containing the molecules and properties that you want to model. For more information, see Preparing an SD File for a Predictive Model.
  • Copy the SD file to 3DDrive.
  • For more details about the options described in this topic, click the help icon next to the option name.
  1. From the home page, click Models.
  2. Define the Title and Description for the model.

    Note: The following characters are not supported for a model title: ^?\/":#@,%];.

  3. Choose a TPP Category:
    • Target/Antitarget
    • ADME
    • Toxicity
  4. Choose a Building Method:
    • Bayesian Classification
    • Pharmacophore Classification Ensemble
    • Random Forest Classification
    • Random Forest Regression
  5. Drag the SD file you want to use to build the model from 3DDrive to the Input molecules field.
    The properties in the SD file populate the Response Property field.
  6. Choose the Response Property that you want to optimize.
  7. For a classification model, choose the Positive Category that corresponds to the positive case.

    For example, "active" for an activity model or "toxic" for a toxicity model.

  8. For a pharmacophore model, choose the following:

    • Clustering Method: Choose Number of Clusters or Number of Clusters, and then specify the Number of Clusters or Maximum Distance.
    • Use Input Conformations: Choose whether to use 3D conformations in the input file to determine pharmacophore feature locations.
    • Pharmacophore Features to Include: Specify the types of molecular features to use when attempting to identify a pharmacophore for each cluster.

  9. Click Build.

The model is available from the list of models to choose when defining the Target Product Profile for a study.