ersiliaos/eos6hy3 repository overview

⁠ImageMol HIV growth inhibition

This model has been developed using ImageMol, a deep learning model pretrained on 10 million unlabelled small molecules and fine-tuned in a second step to predict the inhibition of the human immunodeficiency virus (HIV). The HIV dataset is from MoleculeNet and contains 43850 small molecules and their in vitro activity against HIV (CA - Confirmed active, CM - Confirmed moderately active, CI - Confirmed inactive). The classification was based on EC50 values and expert knowledge.

This model was incorporated on 2023-01-11.Last packaged on 2026-09-23.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos6hy3
• Slug: image-mol-hiv

⁠Domain

• Task: Annotation
• Subtask: Activity prediction
• Biomedical Area: AIDS
• Target Organism: HIV
• Tags: Antiviral activity, MoleculeNet

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 1
• Output Consistency: Fixed
• Interpretation: Probability of inhibiting HIV replication

Below are the Output Columns of the model:

⁠Source and Deployment

• Source: Local
• Source Type: External
• DockerHub: https://hub.docker.com/r/ersiliaos/eos6hy3⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos6hy3.zip⁠

⁠Resource Consumption

• Model Size (Mb): 44
• Environment Size (Mb): 1215
• Image Size (Mb): 1337.24

Computational Performance (seconds):

• 10 inputs: 25.7
• 100 inputs: 18.93
• 10000 inputs: 262.9

⁠References

• Source Code: https://github.com/ChengF-Lab/ImageMol⁠
• Publication: https://doi.org/10.1038/s42256-022-00557-6⁠
• Publication Type: Peer reviewed
• Publication Year: 2022
• Ersilia Contributor: DhanshreeA⁠

⁠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 eos6hy3

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

# serve the model
ersilia serve eos6hy3
# 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!