ersiliaos/eos8lok repository overview

⁠Inhibition of Hepatits B virus

Scores small molecules for their ability to suppress hepatitis B virus, a chronic infection that current therapy rarely cures. The S2DV approach embeds SMILES through a targeted word2vec model so that a compound and its substructures occupy one vector space, and a gradient-boosted classifier is fitted on top. Training used 4,411 ChEMBL potency measurements, pooling IC50 and EC50 values. Predictions were then checked against compounds the authors assayed themselves by quantitative PCR in infected cells, giving experimental support beyond retrospective validation.

This model was incorporated on 2023-03-24.Last packaged on 2026-10-07.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos8lok
• Slug: s2dv-hbv

⁠Domain

• Task: Annotation
• Subtask: Activity prediction
• Biomedical Area: Hepatitis B
• Target Organism: Hepatitis B virus
• Tags: Antiviral activity, IC50, ChEMBL

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 1
• Output Consistency: Fixed
• Interpretation: Probability of hepatitis B virus inhibition, with actives defined at an IC50 or EC50 below 1 uM.

Below are the Output Columns of the model:

⁠Source and Deployment

• Source: Local
• Source Type: External
• DockerHub: https://hub.docker.com/r/ersiliaos/eos8lok⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos8lok.zip⁠

⁠Resource Consumption

• Model Size (Mb): 61
• Environment Size (Mb): 1131
• Image Size (Mb): 1329.36

Computational Performance (seconds):

• 10 inputs: 23.74
• 100 inputs: 17.72
• 10000 inputs: 254.34

⁠References

• Source Code: https://github.com/NTU-MedAI/S2DV⁠
• Publication: https://doi.org/10.1093/bib/bbab593⁠
• Publication Type: Peer reviewed
• Publication Year: 2022
• Ersilia Contributor: emmakodes⁠

⁠License

This package is licensed under a GPL-3.0⁠ license. The model contained within this package is licensed under a Apache-2.0⁠ 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 eos8lok

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

# serve the model
ersilia serve eos8lok
# 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!