Chemical Checker Signaturizer 3D

Building on the Chemical Checker bioactivity signatures (available as eos4u6p), the authors use the relation between stereoisomers and bioactivity of over 1M compounds to train stereochemically-aware signaturizers that better describe small molecule bioactivity properties. In this implementation we provide the A1, A2, A3, B1, B4 and C3 signatures

Identifiers

• EOS model ID: eos8aox
• Slug: cc-signaturizer-3d

Characteristics

• Input: Compound
• Input Shape: Single
• Task: Representation
• Output: Descriptor
• Output Type: Float
• Output Shape: List
• Interpretation: 2D projection of bioactivity signatures

References

• Publication
• Source Code
• Ersilia contributor: GemmaTuron

Ersilia model URLs

• GitHub
• AWS S3
• DockerHub (AMD64)

Citation

If you use this model, please cite the original authors of the model and the Ersilia Model Hub.

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 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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