Search Q-Mug based on WHALES descriptors. Q-Mug is a subset of 600k bioactive molecules from ChEMBL. Three conformers are given for each molecule. WhALES is a simple descriptor useful for scaffold hopping.
- EOS model ID:
eos6ru3 - Slug:
whales-qmug
- Input:
Compound - Input Shape:
Single - Task:
Generative - Output:
Compound - Output Type:
String - Output Shape:
List - Interpretation: The top 100 most similar molecules are returned, based on WHALES descriptors. 3D conformer generation is done internally.
- Publication
- Source Code
- Ersilia contributor: miquelduranfrigola
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