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Knowledge-guided docking: accurate prospective prediction of bound configurations of novel ligands using Surflex-Dock

  • Author(s): Jain, Ajay
  • Cleves, AE
  • Jain, AN
  • et al.

Published Web Location

http://europepmc.org/articles/PMC4464052?pdf=render
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Abstract

© 2015 The Author(s) Prediction of the bound configuration of small-molecule ligands that differ substantially from the cognate ligand of a protein co-crystal structure is much more challenging than re-docking the cognate ligand. Success rates for cross-do

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