Docking and scoring in virtual screening for drug discovery: methods and applications

@article{Kitchen2004DockingAS,
  title={Docking and scoring in virtual screening for drug discovery: methods and applications},
  author={Douglas B. Kitchen and Helene Yvonne Decornez and Johnathan R. Furr and J{\"u}rgen Bajorath},
  journal={Nature Reviews Drug Discovery},
  year={2004},
  volume={3},
  pages={935-949}
}
Computational approaches that 'dock' small molecules into the structures of macromolecular targets and 'score' their potential complementarity to binding sites are widely used in hit identification and lead optimization. Indeed, there are now a number of drugs whose development was heavily influenced by or based on structure-based design and screening strategies, such as HIV protease inhibitors. Nevertheless, there remain significant challenges in the application of these approaches, in… Expand

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