https://github.com/unixjunkie/novartis-realistic-train-test-split
Comes from https://pubs.acs.org/doi/10.1021/acs.jcim.9b00375
https://github.com/unixjunkie/novartis-realistic-train-test-split
butina clustering qsar test train
Last synced: 3 months ago
JSON representation
Comes from https://pubs.acs.org/doi/10.1021/acs.jcim.9b00375
- Host: GitHub
- URL: https://github.com/unixjunkie/novartis-realistic-train-test-split
- Owner: UnixJunkie
- Created: 2019-10-25T06:38:11.000Z (almost 6 years ago)
- Default Branch: master
- Last Pushed: 2020-01-16T02:22:16.000Z (over 5 years ago)
- Last Synced: 2025-03-26T08:16:00.070Z (7 months ago)
- Topics: butina, clustering, qsar, test, train
- Language: Python
- Size: 90.8 KB
- Stars: 2
- Watchers: 1
- Forks: 1
- Open Issues: 2
-
Metadata Files:
- Readme: README.md
Awesome Lists containing this project
README
# novartis-realistic-train-test-split
```
Martin, Eric J., et al. "All-Assay-Max2 pQSAR: Activity Predictions as
Accurate as Four-Concentration IC50s for 8558 Novartis Assays."
Journal of chemical information and modeling 59.10 (2019): 4450-4459.
https://pubs.acs.org/doi/10.1021/acs.jcim.9b00375
```