Datasets for practical model selection for prospective virtual screening

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.