Comparative Assessment of Scoring Functions on an Updated Benchmark: 2. Evaluation Methods and General Results

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Vinardo: A Scoring Function Based on Autodock Vina Improves Scoring, Docking, and Virtual Screening (2016, methodology): “A widespread observation in the field of protein-ligand prediction is that scoring functions are typically either apt at ranking crystallized ligands (scoring capability), or apt at predicting the best position and orientation of the ligand (docking capability) [11].”
Binding Affinity via Docking: Fact and Fiction (2018, background): “[17], described a fourth metric, called “screening power”.”
Regulation of protein-ligand binding affinity by hydrogen bond pairing (2016, background): “The compound with a quaternary ammonium cation [–N(Me)3 ] (8) is ~1100-fold more active than the ammonium ion (–NH3 ) compound (9), indicating that hydrophobic pairings with weak (w-w) H-bonds are more favorable than the s-w interactions.”