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Conformational Sampling of Druglike Molecules with MOE and Catalyst: Implications for Pharmacophore Modeling and Virtual Screening.

I-Jen ChenNicolas Foloppe
Published in: J. Chem. Inf. Model. (2008)
Keyphrases
  • virtual screening
  • drug discovery
  • binding sites
  • chemical structures
  • high throughput
  • early stage
  • similarity searching
  • gene expression
  • chemical compounds
  • data mining
  • data sets
  • databases
  • sample size
  • scientific data