Published August 30, 2021
| Version 1.0.0
Dataset
Open
LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library Design
Creators
- 1. Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg 43183, Sweden
- 2. Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg 43183, Sweden Department of Pharmaceutical Biosciences, Uppsala University, Uppsala 75237, Sweden
Description
Training datasets used for LibINVENT publication https://doi.org/10.1021/acs.jcim.1c00469.
The datasets used for training of the prior:
- purged_chembl_sliced.smi.gz: The CHEMBl 27 compounds, filtered according to the rules described in the manuscript and sliced according to the reaction rules.
- chembl_train.smi.gz: The purged, sliced dataset used for model training. The DRD2 compounds are removed as described in the manuscript.
Files
Files
(1.4 GB)
| Name | Size | Download all |
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md5:eb5327276fc44dce18c6917285b64b14
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693.3 MB | Download |
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md5:eb5327276fc44dce18c6917285b64b14
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693.3 MB | Download |