Retrosynthetic accessibility score based on the computer aided synthesis planning tool AiZynthfinder. The authors have selected a ChEMBL subset of 200.000 molecules, and checked whether AiZinthFinder could identify a synthetic route or not. This data has been trained to create a classifier that computes 4500 times faster than the underlying AiZynthFinder. Molecules outside the applicability domain, such as the GBD database, need to be fine tuned to their use case.
- EOS model ID:
eos2r5a - Slug:
retrosynthetic-accessibility
- Input:
Compound - Input Shape:
Single - Task:
Regression - Output:
Score - Output Type:
Float - Output Shape:
Single - Interpretation: Higher score indicates easier retrosynthetic accessibility
- Publication
- Source Code
- Ersilia contributor: miquelduranfrigola
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