Published September 15, 2018
| Version v0.1.2
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gitter-lab/pria_lifechem: Version 0.1.2
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Description
Virtual screening on PriA-SSB and RMI-FANCM with the LifeChem library.
- Lock the RDKit version
- Update analysis Jupyter notebooks to correspond to the de-duplicated prospective screening dataset
- Add y-scrambled baseline for random forest
Files
gitter-lab/pria_lifechem-v0.1.2.zip
Files
(20.3 MB)
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Additional details
Related works
- Is supplement to
- https://github.com/gitter-lab/pria_lifechem/tree/v0.1.2 (URL)
- 10.1021/acs.jcim.8b00363 (DOI)
References
- Liu et al. (2018) Practical Model Selection for Prospective Virtual Screening. Journal of Chemical Information and Modeling. doi:10.1021/acs.jcim.8b00363