ersiliaos/eos9ei3 repository overview

⁠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.

This model was incorporated on 2022-07-12.Last packaged on 2025-09-15.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos9ei3
• Slug: sa-score

⁠Domain

• Task: Annotation
• Subtask: Property calculation or prediction
• Biomedical Area: Any
• Target Organism: Any
• Tags: Synthetic accessibility, Chemical synthesis

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 1
• Output Consistency: Fixed
• Interpretation: Low scores indicate higher synthetic accessibility

Below are the Output Columns of the model:

⁠Source and Deployment

• Source: Local
• Source Type: External
• DockerHub: https://hub.docker.com/r/ersiliaos/eos9ei3⁠
• Docker Architecture: AMD64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos9ei3.zip⁠

⁠Resource Consumption

• Model Size (Mb): 8
• Environment Size (Mb): 516
• Image Size (Mb): 450.34

Computational Performance (seconds):

• 10 inputs: 27
• 100 inputs: 16.77
• 10000 inputs: 45.03

⁠References

• Source Code: https://github.com/rdkit/rdkit/tree/master/Contrib/SA_Score⁠
• Publication: https://jcheminf.biomedcentral.com/articles/10.1186/1758-2946-1-8⁠
• Publication Type: Peer reviewed
• Publication Year: 2009
• Ersilia Contributor: miquelduranfrigola⁠

⁠License

This package is licensed under a GPL-3.0⁠ license. The model contained within this package is licensed under a BSD-3-Clause⁠ license.

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

⁠Use

To use this model locally, you need to have the Ersilia CLI⁠ installed. The model can be fetched using the following command:

# fetch model from the Ersilia Model Hub
ersilia fetch eos9ei3

Then, you can serve, run and close the model as follows:

# serve the model
ersilia serve eos9ei3
# generate an example file
ersilia example -n 3 -f my_input.csv
# run the model
ersilia run -i my_input.csv -o my_output.csv
# close the model
ersilia close

⁠About Ersilia

The Ersilia Open Source Initiative⁠ is a tech non-profit organization fueling sustainable research in the Global South. Please cite⁠ the Ersilia Model Hub if you've found this model to be useful. Always let us know⁠ if you experience any issues while trying to run it. If you want to contribute to our mission, consider donating⁠ to Ersilia!