How to use the Retrosynthesis parameters to rescore datasets?

This article explains how to rescore datasets using the Retrosynthesis parameters. The Retrosynthesis parameters help you sort and prioritize your molecules for synthesis, based on your own synthetic constraints that you can specify through our large range of available search parameters. 

If you have already created a Scorer for the Retrosynthesis parameters 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, select the Retrosynthesis parameters of your choosing. Even if you have not created your own set of Retrosynthesis parameters, the Default retrosynthesis scoring is always available. 
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.

• Step 4 (with a Spaya license): Score your list of molecules

If you have a Spaya license, by clicking on the Spaya icon on any molecule of your dataset, you can send that molecule to Spaya and open a retrosynthesis search with the exact set of search parameters you set. This allows you to see the details of the retrosynthesis route (the different steps, the starting materials, their providers, the references from the literature...):

In Spaya: