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Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

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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

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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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Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

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