This article explains how to rescore datasets using the Iktos ADMET Models. In situations where you don't have enough ADMET data to train your own models, the ADMET Models can help you rank a list of molecules and select the most interesting ones.
If you have already created a Scorer for the Iktos ADMET Models you wish to use, go directly to Step 3.
Step 1: Create a new Rescoring
Follow the guidelines in the article "Setting up a new rescorer" to create your new scoring environment.
Step 2: Configure the Rescoring
- Inside your newly set up rescorer, navigate to the “Scorers” section. Here, you can select QSAR models, external models, physico-chemical descriptors, or Iktos Scores to add to your scorer.
- In the "ADMET models" category, select the Scores of your choosing.
- Save the Scorer.
Step 3: Score your list of molecules
- Once the parameters are saved, go to the “Datasets” section of the Scorer and select “Score a new dataset”. You can rescore a list of molecules that has been previously saved as a Makya Dataset, import your own CSV file, type the SMILES or use the sketcher.
- The rescored molecules will be saved as a new Makya Dataset.