ersiliaos/eos8d8a repository overview

⁠Membrane permeability in Mycobacterium tuberculosis

Estimates the probability that a small molecule crosses the Mycobacterium tuberculosis cell envelope, a waxy barrier that blunts otherwise potent inhibitors. Merget and colleagues built the original MycPermCheck by treating 3815 compounds that inhibited mycobacterial growth by 90% at 10 uM and weighed under 500 Da as permeable, against randomly drawn drug-like ZINC molecules as negatives. What is served here is not that tool but an Ersilia replication, a LazyQSAR binary classifier trained with decoys from Ersilias own sampler. Permeability alone does not imply antitubercular activity.

This model was incorporated on 2021-10-14.Last packaged on 2026-10-28.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos8d8a
• Slug: mycpermcheck

⁠Domain

• Task: Annotation
• Subtask: Activity prediction
• Biomedical Area: Tuberculosis
• Target Organism: Mycobacterium tuberculosis
• Tags: Permeability, ADME, Antimicrobial activity

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 1
• Output Consistency: Fixed
• Interpretation: Probability of crossing the Mycobacterium tuberculosis cell envelope, trained against compounds inhibiting growth by 90% at 10 uM.

Below are the Output Columns of the model:

⁠Source and Deployment

• Source: Local
• Source Type: Replicated
• DockerHub: https://hub.docker.com/r/ersiliaos/eos8d8a⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos8d8a.zip⁠

⁠Resource Consumption

• Model Size (Mb): 42
• Environment Size (Mb): 1857
• Image Size (Mb): 1993.07

Computational Performance (seconds):

• 10 inputs: 35.67
• 100 inputs: 31.6
• 10000 inputs: 675.45

⁠References

• Source Code: https://github.com/ersilia-os/lazy-qsar⁠
• Publication: https://doi.org/10.1093/bioinformatics/bts641⁠
• Publication Type: Peer reviewed
• Publication Year: 2013
• 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 eos8d8a

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

# serve the model
ersilia serve eos8d8a
# 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!