Published February 13, 2023
| Version Drugex_v3.4.0-dev1_SMILES_transformer_BRICS_Papyrus_v05.5
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DrugEx pretrained model (SMILES-based; Papyrus 05.5)
Contributors
Project leader:
- 1. LACDR, Leiden University
Description
This SMILES transformer model was built with version v3.4.0-dev1 of DrugEx. The dataset used to build this model was Papyrus version 05.5.
The fragmentation used for this model was the BRICS algorithm (default in DrugEx).
Parameters and command lines used to prepare the data and fit the model are included.
Files
DrugEx_STrans_PT_Papyrus05.5.zip
Files
(124.5 MB)
| Name | Size | Download all |
|---|---|---|
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md5:6a6938dcb9154bc0136bc1e55182a818
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Additional details
Related works
- Is compiled by
- Software: 10.5281/zenodo.7113194 (DOI)
- Is derived from
- Dataset: 10.5281/zenodo.7019874 (DOI)
- References
- Preprint: 10.26434/chemrxiv-2021-px6kz (DOI)
- Journal article: 10.1186/s13321-022-00672-x (DOI)