This repository contains datasets for the manuscript "Practical model selection for prospective virtual screening": pria_rmi_cv.tar.gz: A compressed directory containing chemical screening data for the PriA-SSB AS, PriA-SSB FP, and RMI-FANCM FP binary datasets. The files also contain the associated continuous % inhibition values and chemical features represented as SMILES and ECFP4 fingerprints. The dataset has been split into five folds for cross validation. pria_rmi_pcba_cv.tar.gz: A compressed directory containing chemical screening data for the PriA-SSB AS, PriA-SSB FP, and RMI-FANCM FP binary datasets as well as public PubChem BioAssay datasets. The files also contain the PriA-SSB and RMI-FANCM continuous % inhibition values and chemical features represented as SMILES and ECFP4 fingerprints. The dataset has been split into five folds for cross validation. Missing values are left blank. pria_prospective.csv.gz: A compressed file containing chemical screening data for the binary dataset PriA-SSB prospective. The file also contains the continuous % inhibition values and chemical features represented as SMILES and ECFP4 fingerprints. If you use this data in a publication, please cite: Shengchao Liu+, Moayad Alnammi+, Spencer S. Ericksen, Andrew F. Voter, James L. Keck, F. Michael Hoffmann, Scott A. Wildman, Anthony Gitter. Practical model selection for prospective virtual screening. bioRxiv 2018. doi:10.1101/337956 PubChem data were provided by the PubChem database. Follow the PubChem citation guidelines if you use the PubChem data. Version 1.0.1 updates pria_prospective.csv.gz. The file contents did not change, but the file format was modified to avoid a problem opening the file on macOS.

{"references": ["Liu et al. (2018) Practical model selection for prospective virtual screening. bioRxiv doi:10.1101/337956"]}