Evaluation of docking functions for protein-ligand docking.

@article{Prez2001EvaluationOD,
  title={Evaluation of docking functions for protein-ligand docking.},
  author={Cristian A P{\'e}rez and Angel R. Ortiz},
  journal={Journal of medicinal chemistry},
  year={2001},
  volume={44 23},
  pages={3768-85}
}
Docking functions are believed to be the essential component of docking algorithms. Both physically and statistically based functions have been proposed, but there is no consensus about their relative performances. Here, we propose an evaluation approach based on exhaustive enumeration of all possible docking solutions obtained with a discretized description of a rigid docking process. We apply the approach to study both molecular mechanics and statistical potentials. It is found that the… CONTINUE READING
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