SQUID 3D shape generation

Equivariant shape-conditioned generation of 3D molecules for ligand-based drug design. SQUID can generate chemically diverse molecules for arbitrary molecular shapes. Shape is defined by the input molecule.

Identifiers

• EOS model ID: eos8vud
• Slug: squid

Characteristics

• Input: Compound
• Input Shape: Single
• Task: Generative
• Output: Compound
• Output Type: String
• Output Shape: List
• Interpretation: Molecules matching the 3D shape of the input compound are suggested

References

• Publication
• Source Code
• Ersilia contributor: miquelduranfrigola

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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