How to use the Iktos ADMET Models to rescore datasets?

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 Scorer

Follow the guidelines in the article "Setting up a new scorer" to create your new scoring environment.

• Step 2: Configure the Scorer

1. Inside your newly set up scorer, navigate to the “Scorers” section. Here, you can select QSAR models, external models, physico-chemical descriptors, or Iktos Scores to add to your scorer.
2. In the "Iktos Scores" tab, in the "ADMET models" category, select the Scores of your choosing.
3. Save the Scorer.

• Step 3: Score your list of molecules

1. 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.
2. After you have selected your list of molecules for rescoring, enter a name and click on Save. The rescored molecules will be saved as a new Makya Dataset.