ersiliaos/eos7ike repository overview

⁠Entry-way rules (eNTRy) for gram-negative bacteria

The eNTRy rules are three criteria for predicting drug accumulation in Gram-negative bacteria, derived from an E. coli dataset to guide the design of compounds with improved permeability. Compounds are more likely to accumulate if they possess: (1) low globularity ($\le$ 0.25), (2) few rotatable bonds ($\le$ 5), and (3) a primary amine group.

This model was incorporated on 2025-12-04.Last packaged on 2026-07-06.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos7ike
• Slug: entry-rules

⁠Domain

• Task: Annotation
• Subtask: Activity prediction
• Biomedical Area: Antimicrobial resistance
• Target Organism: Escherichia coli
• Tags: Antimicrobial activity

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 3
• Output Consistency: Fixed
• Interpretation: Three binary outputs indicating whether the compound meets each of the eNTRy rules, namely low globularity, low number of rotatable bonds, and presence of a primary amine group. A value of 1 indicates that the compound meets the respective criterion, while a value of 0 indicates that it does not.

Below are the Output Columns of the model:

⁠Source and Deployment

• Source: Local
• Source Type: External
• DockerHub: https://hub.docker.com/r/ersiliaos/eos7ike⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos7ike.zip⁠

⁠Resource Consumption

• Model Size (Mb): 1
• Environment Size (Mb): 624
• Image Size (Mb): 765.27

Computational Performance (seconds):

• 10 inputs: 33.29
• 100 inputs: 363.06
• 10000 inputs: -1

⁠References

• Source Code: https://github.com/HergenrotherLab/entry-cli⁠
• Publication: https://doi.org/10.1038/nature22308⁠
• Publication Type: Peer reviewed
• Publication Year: 2017
• Ersilia Contributor: miquelduranfrigola⁠

⁠License

This package is licensed under a GPL-3.0⁠ license. The model contained within this package is licensed under a GPL-3.0-or-later⁠ 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 eos7ike

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

# serve the model
ersilia serve eos7ike
# 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!