This code is used for testing different decoy options to create a specific target scoring function based on PADIF (Protein Per Atom Score Contributions Derived Interaction Fingerprint) as presented in Efficient Decoy Selection to Improve Virtual Screening Using Machine Learning Models.
Docking files for each target are located in files/docking_solutions folder. Please decompress this file to have a complete view.
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Jasper, J.B., Humbeck, L., Brinkjost, T., Koch, O.: A novel interaction fingerprint derived from per atom score contributions: exhaustive evaluation of interaction fingerprint performance in docking-based virtual screening. Journal of Cheminformatics 10 (2018). link
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Nogueira, M.S., Koch, O.: The development of target-specific machine learning models as scoring functions for docking-based target prediction. Journal of Chemical Information and Modeling 59, 1238–1252 (2019). link