Molecular docking: a powerful approach for structure-based drug discovery.

  title={Molecular docking: a powerful approach for structure-based drug discovery.},
  author={Xuan-Yu Meng and Hong-Xing Zhang and Mihaly Mezei and Meng Cui},
  journal={Current computer-aided drug design},
  volume={7 2},
Molecular docking has become an increasingly important tool for drug discovery. In this review, we present a brief introduction of the available molecular docking methods, and their development and applications in drug discovery. The relevant basic theories, including sampling algorithms and scoring functions, are summarized. The differences in and performance of available docking software are also discussed. Flexible receptor molecular docking approaches, especially those including backbone… CONTINUE READING