A Scorer is a tool used to rescore molecules on multiple targets. It can be set up to combine molecular descriptors (from RDKit), QSAR models, API scorers and Iktos Scores (such as 3D Structure-based scores).
Once set up, the scorer can be applied in three modes:
- Standalone: by applying it on a smiles or a dataset, it outputs a new dataset with all the scores added in new columns
-
In a generator (any generator): it will score all the generated smiles in post-processing – it is not optimized. The scores will be available in the parallel coordinate, and it is extremely convenient to filter compounds from novelty / one-step forward generations.
- NOTE: scorers that include 3D Structure-based scores cannot be associated to a generator. For more details, see the corresponding page in the documentation.
- Post-generation of molecules: Any number of molecules selected in a generator can be scored using pre-defined scorers and saved in the form of a Makya dataset.