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Identification of ligand efficient, fragment-like hits from an HTS library: structure-based virtual screening and docking investigations of 2H- and 3H-pyrazolo tautomers for Aurora kinase A selectivity.

Sailu SarvagallaVivek Kumar SinghYi-Yu KeHui-Yi ShiaoWen-Hsing LinHsing-Pang HsiehJohn T. A. HsuMohane Selvaraj Coumar
Published in: J. Comput. Aided Mol. Des. (2015)
Keyphrases
  • virtual screening
  • drug discovery
  • similarity searching
  • high throughput
  • chemical structures
  • ranking algorithm
  • pairwise
  • statistically significant
  • network structure
  • indexing structure