ersiliaos/eos935d repository overview

⁠MetaTrans: human drug metabolites

Small molecules are metabolized by the liver in what is known as phase I and phase II reactions. Those can lead to reduced drug efficacy and generation of toxic metabolites, causing serious side effects. This model predicts the human metabolites of small molecules using a molecular transformer pr-trained on general chemical reactions and fine tuned to human metabolism. It provides up to 10 metabolites for each input molecule.

This model was incorporated on 2022-12-16.Last packaged on 2026-09-23.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos935d
• Slug: meta-trans

⁠Domain

• Task: Sampling
• Subtask: Generation
• Biomedical Area: ADMET
• Target Organism: Homo sapiens
• Tags: Metabolism

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 15
• Output Consistency: Fixed
• Interpretation: A maximum of 15 human metabolites generated from the input molecule

Below are the Output Columns of the model:

10 of 15 columns are shown

⁠Source and Deployment

• Source: Local
• Source Type: External
• DockerHub: https://hub.docker.com/r/ersiliaos/eos935d⁠
• Docker Architecture: AMD64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos935d.zip⁠

⁠Resource Consumption

• Model Size (Mb): 1294
• Environment Size (Mb): 2037
• Image Size (Mb): 5906.44

Computational Performance (seconds):

• 10 inputs: 39.26
• 100 inputs: 992.65
• 10000 inputs: -1

⁠References

• Source Code: https://github.com/KavrakiLab/MetaTrans⁠
• Publication: https://doi.org/10.1039/D0SC02639E⁠
• Publication Type: Peer reviewed
• Publication Year: 2020
• Ersilia Contributor: carcablop⁠

⁠License

This package is licensed under a GPL-3.0⁠ license. The model contained within this package is licensed under a BSD-3-Clause⁠ 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 eos935d

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

# serve the model
ersilia serve eos935d
# 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!