How to use the Iktos ADMET Models to rescore molecules during generation?

This article explains how to score generated molecules 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 from the molecules designed by Makya.

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: Associate your scorer to a generator

1. In your generator set-up, go to the "Scorers" tab and select your ADMET Model scorer.
2. Once you have finished setting up your generator, click on Run in the Generators page. All the generated molecules will be rescored using the ADMET Models.