Docking molecules by families to increase the diversity of hits in database screens: computational strategy and experimental evaluation.

@article{Su2001DockingMB,
  title={Docking molecules by families to increase the diversity of hits in database screens: computational strategy and experimental evaluation.},
  author={Ai Duen Iris Su and David M Lorber and Gavin Weston and W. A. Baase and Brian W. Matthews and Brian K. Shoichet},
  journal={Proteins},
  year={2001},
  volume={42 2},
  pages={279-93}
}
Molecular docking programs screen chemical databases for novel ligands that fit protein binding sites. When one compound fits the site well, close analogs typically do the same. Therefore, many of the compounds that are found in such screens resemble one another. This reduces the variety and novelty of the compounds suggested. In an attempt to increase the diversity of docking hit lists, the Available Chemicals Directory was grouped into families of related structures. All members of every… CONTINUE READING