Published February 8, 2023
| Version Drugex_v3.4.0-dev1_graph_RECAP_Papyrus_v05.5
Other
Open
DrugEx pretrained model (graph-based; RECAP; Papyrus 05.5)
Contributors
Project leader:
- 1. LACDR, Leiden University
Description
This graph-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 RECAP (instead of the default being BRICS).
Parameters and command lines used to prepare the data and fit the model are included.
Files
DrugEx_RECAP_PT_Papyrus05.5.zip
Files
(129.0 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:36fc5e39500bc332ae4c79b3053e978d
|
129.0 MB | Preview Download |
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)