A set of 25 Chemical Checker bioactivity signatures (including 2D & 3D fingerprints, scaffold, binding, crystals, side effects, cell bioassays, etc) to capture properties of compounds beyond their structures. Each signature has a length of 128 dimensions. In total, there are 3200 dimensions. The signaturizer is periodically updated. We use the 2020-02 version of the signaturizer.
This model was incorporated on 2021-05-03.
- Ersilia Identifier:
eos4u6p - Slug:
cc-signaturizer
- Task:
Representation - Subtask:
Featurization - Biomedical Area:
Any - Target Organism:
Not Applicable - Tags:
Descriptor,Bioactivity profile,Embedding
- Input:
Compound - Input Dimension:
1
- Output Dimension:
3200 - Output Consistency:
Fixed - Interpretation: 2D projection of bioactivity signatures
Below are the Output Columns of the model:
| Name | Type | Direction | Description |
|---|---|---|---|
| a1_000 | float | Dimension 0 for Chemical Checker dataset chemistry (A) 2D chemistry (A1) | |
| a1_001 | float | Dimension 1 for Chemical Checker dataset chemistry (A) 2D chemistry (A1) | |
| a1_002 | float | Dimension 2 for Chemical Checker dataset chemistry (A) 2D chemistry (A1) | |
| a1_003 | float | Dimension 3 for Chemical Checker dataset chemistry (A) 2D chemistry (A1) | |
| a1_004 | float | Dimension 4 for Chemical Checker dataset chemistry (A) 2D chemistry (A1) | |
| a1_005 | float | Dimension 5 for Chemical Checker dataset chemistry (A) 2D chemistry (A1) | |
| a1_006 | float | Dimension 6 for Chemical Checker dataset chemistry (A) 2D chemistry (A1) | |
| a1_007 | float | Dimension 7 for Chemical Checker dataset chemistry (A) 2D chemistry (A1) | |
| a1_008 | float | Dimension 8 for Chemical Checker dataset chemistry (A) 2D chemistry (A1) | |
| a1_009 | float | Dimension 9 for Chemical Checker dataset chemistry (A) 2D chemistry (A1) |
10 of 3200 columns are shown
- Source:
Local - Source Type:
External - DockerHub: https://hub.docker.com/r/ersiliaos/eos4u6p
- Docker Architecture:
AMD64,ARM64 - S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos4u6p.zip
- Model Size (Mb):
538 - Environment Size (Mb):
2770 - Image Size (Mb):
2537.31
Computational Performance (seconds):
- 10 inputs:
105.52 - 100 inputs:
112.87 - 10000 inputs:
-1
- Source Code: http://gitlabsbnb.irbbarcelona.org/packages/signaturizer
- Publication: https://www.nature.com/articles/s41587-020-0502-7
- Publication Type:
Peer reviewed - Publication Year:
2020 - Ersilia Contributor: miquelduranfrigola
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.
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 eos4u6pThen, you can serve, run and close the model as follows:
# serve the model
ersilia serve eos4u6p
# 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 closeThe 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!