Imagine running a Generator without choosing a Scorer, resulting in too few computed properties to effectively analyze the molecules.
Therefore, you might want to calculate basic descriptors such as LogP, molecular weight, the number of hydrogen-bond donors and acceptors, TPSA, and rotatable bonds, or use Iktos ADMET models.
Alternatively, you could run a generation process with a few constraints to create novel molecules, then filter them afterward. Or, you might have trained a robust Makya QSAR model that was not available when you conducted your generation.
To rescore generated molecules, do the following steps:
Step 1: Go to the Results page in a generator of your choice. If applicable, select the subset of molecules you want to rescore.
Important: click on the "Show" button of the card or table widget where you see your molecules, and select the subset of molecules you want to rescore (All, Filtered or Selected).
Interactions with the molecules shown in your card or table view are applied to all the molecules shown in that view, so if you want to rescore only a number of selected molecules, you need to be displaying only these molecules.
Step 2: Click on the "More" button in your card widget, and click on Rescoring -> Add targets.
Step 3: A window will pop up. Here you can select the scores to include (from Descriptors, ADMET models, External APIs, QSAR, Retrosynthesis, and 3D Structure-based).
Step 4 : Once you have selected the targets you want to include in the rescoring, click on the "Add targets" button. Makya will show you a message, "Targets computed".
Note: computation of the new scores can take several minutes, depending on the nature of the scores and the number of molecules that are rescored.
Once the molecules are rescored, the newly computed scores will appear in the table with a beige background.