Detailed analysis of scoring functions for virtual screening.

By M. Stahl, Matthias Rarey. Journal of Medicinal Chemistry, 2001

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Protein–ligand docking: Current status and future challenges (2006, background): “There have been many studies comparing such programs in terms of the accuracy in reproducing the X-ray pose of selected ligands, the capacity to predict binding free energies from the best-scored pose, and the ability to discriminate known binders from randomly chosen molecules in virtual screening ”
Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy (2009, methodology): “The same methods were compared, and the GLIDE SP and Surﬂex Ringﬂex results are appended to Tables 7, 8, and 9.”
General and targeted statistical potentials for protein–ligand interactions (2005, background): “16 Again, it is interesting to note that considerably different results are obtained with the current Drugscore-scaled potentials.”
A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance (2004, background): “tend to give better predictions in certain types of binding sites.(7,8,11) This dependence should be properly weighted when a secondary function for rescoring is selected.”
Advances and Challenges in Protein-Ligand Docking (2010, background): “Although many comparison studies for docking and scoring have been published [158–166], publicly available docking benchmarks such as DUD (http://dud.”