Creating an Experiment from an Existing Iteration

You can continue from an existing experiment by creating a new experiment from an iteration from a previous run and making adjustments as required.

Before you begin: Create and run an experiment. See Creating a New Experiment.
See Also
Creating a New Experiment
Using Parameters from a Previous Experiment
Creating and Running Experiments
  1. From the home page, click Projects, Studies, and Experiments.
  2. Open an experiment.
  3. Open an iteration and click Create an experiment with these molecules.

    For more information, see Viewing Iterations.

  4. Make changes in the Summary, Parameter, and Molecule tabs as required:
    • Summary: The Title and optional Description for the experiment are automatically filled in to describe the experiment and iteration you are using.
    • Molecules: These are the molecules from the iteration.
    • Parameters: The parameter values are the same as the previous experiment. Make changes as required.

    Tips:
    • Click for parameter help.
    • You can use the parameter values from a previous experiment. For more information, see Using Parameters from a Previous Experiment.
    • Values next to the parameter field are calculated automatically based on the input molecules. Click the value to populate the parameter field with it.
    • Click Load default parameters to load the default values for the parameters.
    • Click Show Advanced Parameters to show advanced settings. Click again to hide.
    • If you are using the Rgroup Enumeration or Reactant Enumeration generation methods, see Rgroup Enumeration and Reaction Enumeration for more information.

  5. Click Save or Run.

    • Changes are saved when you click Run.
    • Once you run an experiment, you cannot make changes and run it again.
    • If you saved the experiment previously, you can navigate back to it and make additional changes and either Save changes or Run when you are ready.
    • Each GTD user can run up to four concurrent experiments.
    • Click Stop to cancel a running experiment.

After the experiment completes:
  • Review convergence charts after running an experiment to verify the optimization of properties. For more information, see Viewing Convergence.
  • View the results in GTD. For more information, see Opening Results.
  • If an experiment ended with no results, the filters and parameters responsible are summarized in the Comments tab.
  • The data is available in the Insight for Research app for further visualization and analysis. For more information, see the Insight for Research User's Guide. Also, the top molecules generated are available to users of the Materials Registration app.