Mol2MolScaffold uses REINVENT4's mol2mol_scaffold.prior and mol2mol_scaffold_generic.prior to generate around 500 new molecules similar to the provided molecules. The generated molecules will be relatively similar to the input molecules.
- EOS model ID:
eos57bx - Slug:
reinvent4-mol2mol-scaffold
- Input:
Compound - Input Shape:
Single - Task:
Generative - Output:
Compound - Output Type:
String - Output Shape:
List - Interpretation: Model generates ~500 similar molecules per input molecule.
- Publication
- Source Code
- Ersilia contributor: ankitskvmdam
If you use this model, please cite the original authors of the model and the Ersilia Model Hub.
This package is licensed under a GPL-3.0 license. The model contained within this package is licensed under a Apache-2.0 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.
The Ersilia Open Source Initiative is a Non Profit Organization (1192266) with the mission is to equip labs, universities and clinics in LMIC with AI/ML tools for infectious disease research.
Help us achieve our mission!