ersiliaos/eos5cl7 repository overview

⁠Growth Inhibitors of Neisseria gonorrhoeae

Predicts growth inhibition of Neisseria gonorrhoeae, a pathogen that has shed one treatment regimen after another and now presses on the last dependable options. Pereira and co-workers curated 282 compounds from ChEMBL whole-cell MIC data, 160 of them active at or below 8 micrograms per millilitre, trained a naive Bayesian classifier and screened a commercial library, confirming two new chemotypes. Ersilia rebuilt the model from that training set with LazyQSAR over CheMeleon embeddings, reaching an AUROC of 0.86 in five-fold cross-validation.

This model was incorporated on 2024-01-03.Last packaged on 2026-10-28.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos5cl7
• Slug: ngonorrhoeae-inhibition

⁠Domain

• Task: Annotation
• Subtask: Activity prediction
• Biomedical Area: Gonorrhea
• Target Organism: Neisseria gonorrhoeae
• Tags: Antimicrobial activity, ChEMBL

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 1
• Output Consistency: Fixed
• Interpretation: Probability of inhibiting Neisseria gonorrhoeae growth, with actives defined by a MIC at or below 8 micrograms per millilitre.

Below are the Output Columns of the model:

⁠Source and Deployment

• Source: Local
• Source Type: Internal
• DockerHub: https://hub.docker.com/r/ersiliaos/eos5cl7⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos5cl7.zip⁠

⁠Resource Consumption

• Model Size (Mb): 81
• Environment Size (Mb): 7552
• Image Size (Mb): 7569.2

Computational Performance (seconds):

• 10 inputs: 75.27
• 100 inputs: 70.96
• 10000 inputs: 517.54

⁠References

• Source Code: https://github.com/ersilia-os/lazy-qsar⁠
• Publication: https://doi.org/10.1007/s11095-020-02876-y⁠
• Publication Type: Peer reviewed
• Publication Year: 2020
• Ersilia Contributor: Richiio⁠

⁠License

This package is licensed under a GPL-3.0⁠ license. The model contained within this package is licensed under a GPL-3.0-only⁠ 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 eos5cl7

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

# serve the model
ersilia serve eos5cl7
# 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!