ersiliaos/eos5cl7 repository overview

⁠Growth Inhibitors of Neisseria gonorrhoeae

The authors curated a dataset of 282 compounds from ChEMBL, of which 160 (56.7%) were labeled as active N. gonorrhoeae inhibitor compounds. They used this dataset to build a naïve Bayesian model and used it to screen a commercial library. With this method, they identified and validated two hits. We have used the dataset to build a model using LazyQSAR with CheMeleon Embeddings as molecular descriptors, with AUROC of 0.86 (5-fold crossvalidation).

This model was incorporated on 2024-01-03.Last packaged on 2025-11-18.

⁠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, N.gonorrhoeae

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 1
• Output Consistency: Fixed
• Interpretation: Probability of activity for the inhibition of the pathogen N. gonorrhoeae

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): 7610
• Image Size (Mb): 7583.85

Computational Performance (seconds):

• 10 inputs: 89.78
• 100 inputs: 60.77
• 10000 inputs: 446.35

⁠References

• Source Code: https://github.com/ersilia-os/lazy-qsar⁠
• Publication: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8274436/⁠
• 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!