Synthetic accessibility score

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.

Identifiers

• EOS model ID: eos9ei3
• Slug: sa-score

Characteristics

• Input: Compound
• Input Shape: Single
• Task: Regression
• Output: Score
• Output Type: Float
• Output Shape: Single
• Interpretation: Low scores indicate higher synthetic accessibility

References

• Publication
• Source Code
• Ersilia contributor: miquelduranfrigola

Ersilia model URLs

• GitHub
• AWS S3
• DockerHub (AMD64, ARM64)

Citation

If you use this model, please cite the original authors of the model and the Ersilia Model Hub.

License

This package is licensed under a GPL-3.0 license. The model contained within this package is licensed under a BSD-3.0 license.

Notice: Ersilia grants access to these models 'as is' provided by the original authors, please refer to the original code repository and/or publication if you use the model in your research.

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