Scoring functions knowledge based

This scoring function showed a reliability of 1.5 kcal/mol when tested on eight protein-ligand complexes.200 The preference-based scoring scheme was used in docking experiments following a surface complementary screen. It was found that 20 rigid enzyme-inhibitor complexes could be reassembled with all-atom root-mean-square deviations of 1.0 A from the native complexes.129 

The statistical analysis of a large number of complexes in the PDB database led to the generation of knowledge-based scoring functions such as SMoG [100], 

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Gohlke H, Hendlich M, Klebe G. Knowledge-based scoring function to predict protein-ligand interactions. J Mol Biol 2000 295 337-56. 

Ishchenko, A. V., Shakhnovich, E. I. (2002) SMall Molecule Growth 2001 (SMoG2001) an improved knowledge-based scoring function for protein-ligand interactions. J Med Chem 45, 2770-2780. 

Predicting Binding Modes, Binding Affinities and Hot Spots for Protein-Ligand Complexes Using a Knowledge-Based Scoring Function. 

Velec HE, Gohlke H, Klebe G. DrugScore(CSD)-knowledge-based scoring function derived from small molecule crystal data... 

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