This model was developed to support the early efforts in the identification of novel drugs against SARS-CoV2. It predicts the probability that a small molecule inhibits SARS-3CLpro-mediated peptide cleavage. It was developed using a high-throughput screening against the 3CL protease of SARS-CoV1, as no data was yet available for the new virus (SARS-CoV2) causing the COVID-19 pandemic. It uses the ChemProp model.
- EOS model ID:
eos9f6t - Slug:
chemprop-sars-cov-inhibition
- Input:
Compound - Input Shape:
Single - Task:
Classification - Output:
Probability - Output Type:
Float - Output Shape:
Single - Interpretation: Probability of 3CL protease inhibition (%) The classifier was trained using a threshold of 12% of inhibition
- Publication
- Source Code
- Ersilia contributor: miquelduranfrigola
If you use this model, please cite the original authors of the model and the Ersilia Model Hub.
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 these models 'as is' provided by the original authors, please refer to the original code repository and/or publication if you use the model in your research.
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