Scoring Functions for Protein-Ligand Recognition

Recent advances in computational power have made it possible to use efficient approximations of the Poisson-Boltzmann equation also to estimate the electrostatic component of protein-ligand interactions [56]. 

Difficulties in these approaches include that, according to literature [57-59] and the authors own experience, there is no general preference to one superior docking tool and scoring function that adequately works for different problems. Furthermore, it is an open question whether the detection of the best docking mode and the ranking of molecules require different scoring functions. 

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