ersiliaos/eos7yti repository overview

⁠Antimalarial activity from OSM

Scores triazolopyrazine analogues for antiplasmodial potency, trained by Ersilia on the roughly 400 Open Source Malaria Series 4 compounds whose IC50 values the consortium published as they were measured. Two LazyQSAR classifiers use activity cut-offs of 1 and 2.5 micromolar, reaching AUROC above 0.8 in cross-validation. Predictors from this campaign guided the generative rounds reported by Turon and colleagues, and of eight compounds eventually synthesised four were submicromolar. Coverage is deepest around Series 4 chemistry.

This model was incorporated on 2023-08-02.Last packaged on 2026-10-28.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos7yti
• Slug: osm-series4

⁠Domain

• Task: Annotation
• Subtask: Activity prediction
• Biomedical Area: Malaria
• Target Organism: Plasmodium falciparum
• Tags: Antiparasitic activity, IC50

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 2
• Output Consistency: Fixed
• Interpretation: Probability of Plasmodium falciparum inhibition at two IC50 cut-offs, 1 uM and 2.5 uM, reported separately.

Below are the Output Columns of the model:

⁠Source and Deployment

• Source: Local
• Source Type: Internal
• DockerHub: https://hub.docker.com/r/ersiliaos/eos7yti⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos7yti.zip⁠

⁠Resource Consumption

• Model Size (Mb): 5
• Environment Size (Mb): 7552
• Image Size (Mb): 7484.74

Computational Performance (seconds):

• 10 inputs: 62.57
• 100 inputs: 49.42
• 10000 inputs: 525.41

⁠References

• Source Code: https://github.com/ersilia-os/lazy-qsar⁠
• Publication: https://doi.org/10.1021/acsmedchemlett.4c00131⁠
• Publication Type: Peer reviewed
• Publication Year: 2024
• 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 eos7yti

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

# serve the model
ersilia serve eos7yti
# 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!