Use of Catalyst Pharmacophore Models for Screening of Large Combinatorial Libraries

@article{Hecker2002UseOC,
  title={Use of Catalyst Pharmacophore Models for Screening of Large Combinatorial Libraries},
  author={Evan A. Hecker and Chaya Duraiswami and Tariq A. Andrea and David J. Diller},
  journal={Journal of chemical information and computer sciences},
  year={2002},
  volume={42 5},
  pages={1204-11}
}
Using a data set comprised of literature compounds and structure-activity data for cyclin dependent kinase 2, several pharmacophore hypotheses were generated using Catalyst and evaluated using several criteria. The two best were used in retrospective searches of 10 three-dimensional databases containing over 1,000,000 proprietary compounds. The results were then analyzed for the efficiency with which the hypotheses performed in the areas of compound prioritization, library prioritization, and… CONTINUE READING

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