ersiliaos/eos2zmb repository overview

⁠Inhibition of HDAC1

Predicts inhibition of histone deacetylase 1, pursued here for its role in reversing HIV latency, where reactivating dormant provirus is a prerequisite for clearing the reservoir. Ersilia assembled every pIC50 measurement reported for ChEMBL target 325 and trained two binary classifiers with its own LazyQSAR package, one at a pIC50 of 7 and a stricter one at 8, which reached cross-validated AUROCs of 0.93 and 0.94. Potencies pooled across assay formats and laboratories blur the stricter cut-off.

This model was incorporated on 2023-09-27. Last packaged on 2026-11-02.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos2zmb
• Slug: hdac1-inhibition

⁠Domain

• Task: Annotation
• Subtask: Activity prediction
• Biomedical Area: Cancer, AIDS
• Target Organism: Homo sapiens
• Tags: Antiviral activity, HDAC1

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 2
• Output Consistency: Fixed
• Interpretation: Rank scores of HDAC1 inhibition at pIC50 cut-offs of 7 and 8 (100 and 10 nM), calibrated against the Ersilia reference library of 50K compounds, where 0.65 beats 99% of it.

Below are the Output Columns of the model:

⁠Source and Deployment

• Source: Local
• Source Type: Internal
• DockerHub: https://hub.docker.com/r/ersiliaos/eos2zmb⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos2zmb.zip⁠

⁠Resource Consumption

• Model Size (Mb): 76
• Environment Size (Mb): 7467
• Image Size (Mb): 7121.78

Computational Performance (seconds):

• 10 inputs: 42.56
• 100 inputs: 33.79
• 10000 inputs: 859.42

⁠References

• Source Code: https://github.com/ersilia-os/lazy-qsar⁠
• Publication: https://www.ebi.ac.uk/chembl/target_report_card/CHEMBL325/⁠
• Publication Type: Other
• Publication Year: 2023
• Ersilia Contributor: GemmaTuron⁠

⁠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 eos2zmb

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

# serve the model
ersilia serve eos2zmb
# 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!