Virtual screening workflow development guided by the "receiver operating characteristic" curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4.

By N. Triballeau, F. Acher, I. Brabet, J. Pin, H. Bertrand. 2005

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Key Topics in Molecular Docking for Drug Design (2019, background): “The calculations are made based on cut-offs throughout the whole rank, and therefore ROC reflects only overall performance [100,101].”
Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy (2009, background): “16,71,76 This metric can be used to effectively differentiate between two populations, so it is suited for evaluating virtual screening performance where one needs to discriminate between active and decoy compounds.”
Computer-aided drug discovery and development (CADDD): in silico-chemico-biological approach. (2008, methodology): “The “receiver operating characteristic (ROC)” curves have also been used as a metric to evaluate the ability of virtual screening in discriminating between active and inactive compounds [44,45].”
AutoDock-GIST: Incorporating Thermodynamics of Active-Site Water into Scoring Function for Accurate Protein-Ligand Docking (2016, methodology): “At last, the performance of virtual screening was evaluated by area under the curve (AUC) of receiver operating characteristic (ROC) [84] and enrichment factor (EF) [85].”