Holistic molecular descriptors for scaffold hopping

Weighted Holistic Atom Localization and Entity Shape (WHALES) is a descriptors based on 3D structure to facilitate natural product featurization. It is aimed at scaffold hopping exercises from natural products to synthetic compounds

Identifiers

• EOS model ID: eos3ae6
• Slug: whales-descriptor

Characteristics

• Input: Compound
• Input Shape: Single
• Task: Representation
• Output: Descriptor
• Output Type: Float
• Output Shape: List
• Interpretation: Vector representation of a molecule

References

• Publication
• Source Code
• Ersilia contributor: miquelduranfrigola

Ersilia model URLs

• GitHub
• AWS S3
• DockerHub (AMD64, ARM64)

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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