Estimation of synthetic accessibility score (SAScore) of drug-like molecules based on molecular complexity and fragment contributions. The fragment contributions are based on a 1M sample from PubChem and the molecular complexity is based on the presence/absence of non-standard structural features. It has been validated comparing the SAScore and the estimates of medicinal chemist experts for 40 molecules (r2 = 0.89). The SAScore has been contributed to the RDKit Package.
- EOS model ID:
eos9ei3 - Slug:
sa-score
- Input:
Compound - Input Shape:
Single - Task:
Regression - Output:
Score - Output Type:
Float - Output Shape:
Single - Interpretation: Low scores indicate higher synthetic accessibility
- Publication
- Source Code
- Ersilia contributor: miquelduranfrigola
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