Detailed analysis of scoring functions for virtual screening.

  title={Detailed analysis of scoring functions for virtual screening.},
  author={Martin Stahl and Matthias Rarey},
  journal={Journal of medicinal chemistry},
  volume={44 7},
We present a comprehensive study of the performance of fast scoring functions for library docking using the program FlexX as the docking engine. Four scoring functions, among them two recently developed knowledge-based potentials, are evaluated on seven target proteins whose binding sites represent a wide range of size, form, and polarity. The results of these calculations give valuable insight into strengths and weaknesses of current scoring functions. Furthermore, it is shown that a well… CONTINUE READING

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