Maximum-score diversity selection for early drug discovery

  title={Maximum-score diversity selection for early drug discovery},
  author={Thorsten Meinl and Claude Ostermann and Olaf Nimz and Andrea Zaliani and Michael R. Berthold},
  journal={J. Cheminformatics},
Diversity selection is a common task in early drug discovery, be it for removing redundant molecules prior to HTS or reducing the number of molecules to synthesize from scratch. One drawback of the current approach, especially with regard to HTS, is, however, that only the structural diversity is taken into account. The fact that a molecule may be highly active or completely inactive is usually ignored. This is especially remarkable, as quite a lot of research is involved in improving virtual… CONTINUE READING
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