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
- EOS model ID:
eos8aox - Slug:
cc-signaturizer-3d
- Input:
Compound - Input Shape:
Single - Task:
Representation - Output:
Descriptor - Output Type:
Float - Output Shape:
List - Interpretation: 2D projection of bioactivity signatures
- Publication
- Source Code
- Ersilia contributor: GemmaTuron
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This package is licensed under a GPL-3.0 license. The model contained within this package is licensed under a MIT license.
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