ersiliaos/eos4e40 repository overview

⁠Broad spectrum antibiotic activity

Based on a simple E.coli growth inhibition assay, the authors trained a model capable of identifying antibiotic potential in compounds structurally divergent from conventional antibiotic drugs. One of the predicted active molecules, Halicin (SU3327), was experimentally validated in vitro and in vivo. Halicin is a drug under development as a treatment for diabetes.

This model was incorporated on 2020-11-04.Last packaged on 2026-05-13.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos4e40
• Slug: chemprop-antibiotic

⁠Domain

• Task: Annotation
• Subtask: Activity prediction
• Biomedical Area: Antimicrobial resistance
• Target Organism: Escherichia coli
• Tags: E.coli, IC50, Antimicrobial activity, Chemical graph model

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 1
• Output Consistency: Fixed
• Interpretation: Probability that a compound inhibits E.coli growth. The inhibition threshold was set at 80% growth inhibition in the training set.

Below are the Output Columns of the model:

⁠Source and Deployment

• Source: Local
• Source Type: External
• DockerHub: https://hub.docker.com/r/ersiliaos/eos4e40⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos4e40.zip⁠

⁠Resource Consumption

• Model Size (Mb): 428
• Environment Size (Mb): 1489
• Image Size (Mb): 2763.59

Computational Performance (seconds):

• 10 inputs: 36.61
• 100 inputs: 873.89
• 10000 inputs: -1

⁠References

• Source Code: http://chemprop.csail.mit.edu/checkpoints⁠
• Publication: https://pubmed.ncbi.nlm.nih.gov/32084340/⁠
• Publication Type: Peer reviewed
• Publication Year: 2020
• Ersilia Contributor: miquelduranfrigola⁠

⁠License

This package is licensed under a GPL-3.0⁠ license. The model contained within this package is licensed under a MIT⁠ 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 eos4e40

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

# serve the model
ersilia serve eos4e40
# 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!