Fig. 3
From: DockStream: a docking wrapper to enhance de novo molecular design
DockStream DEKOIS 2.0 benchmarking.26 Docking configurations used represent every combination possible between the docking backends: AutoDock Vina (ADV), GOLD, Glide, Hybrid, and rDock, and the ligand embedders: Corina, LigPrep, and RDKit. CTE is Corina with TautEnum and RDKit TE is RDKit with TautEnum. See Methods for parameters used. The pROC AUC of a docking configuration that is no better than random selection in distinguishing active and decoy ligands is 0.434. A pROC AUC greater than 0.434 denotes enrichment