Molecular docking towards drug discovery.

  title={Molecular docking towards drug discovery.},
  author={Daniel A. Gschwend and Andrew C. Good and Irwin D. Kuntz},
  journal={Journal of molecular recognition : JMR},
  volume={9 2},
Fueled by advances in molecular structure determination, tools for structure-based drug design are proliferating rapidly. Lead discovery through searching of ligand databases with molecular docking techniques represents an attractive alternative to high-throughout random screening. The size of commercial databases imposes severe computational constraints on molecular docking, compromising the level of calculational detail permitted for each putative ligand. We describe alternative philosophies… CONTINUE READING