ersiliaos/eos6fza repository overview

⁠Toxicity at clinical trial stage

Using the Molecule Net dataset ClinTox, the authors trained a classification model to predict the likelihood of failure in clinical trials due to toxicity. The dataset has been built using FDA approved drugs (non-toxic) and a set of drugs that have failed at advanced clinical trial stages. This model has been trained using the GROVER transformer (see eos7w6n or grover-embedding for a detail of the molecular featurization step with GROVER).

This model was incorporated on 2022-07-13.Last packaged on 2026-05-20.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos6fza
• Slug: grover-clintox

⁠Domain

• Task: Annotation
• Subtask: Activity prediction
• Biomedical Area: ADMET
• Target Organism: Homo sapiens
• Tags: Toxicity, Chemical graph model, Side effects

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 2
• Output Consistency: Fixed
• Interpretation: Probability that a molecule is approved by the FDA and probability that a molecule shows toxicity in clinical trials

Below are the Output Columns of the model:

⁠Source and Deployment

• Source: Local
• Source Type: External
• DockerHub: https://hub.docker.com/r/ersiliaos/eos6fza⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos6fza.zip⁠

⁠Resource Consumption

• Model Size (Mb): 1310
• Environment Size (Mb): 2547
• Image Size (Mb): 6502.53

Computational Performance (seconds):

• 10 inputs: 29.82
• 100 inputs: 52.06
• 10000 inputs: -1

⁠References

• Source Code: https://github.com/tencent-ailab/grover⁠
• Publication: https://doi.org/10.48550/arXiv.2007.02835⁠
• Publication Type: Preprint
• Publication Year: 2020
• Ersilia Contributor: Amna-28⁠

⁠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 eos6fza

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

# serve the model
ersilia serve eos6fza
# 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!