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Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery

  • Author(s): Fraser, James
  • Shoichet, Brian
  • Fischer, M
  • Coleman, RG
  • Fraser, JS
  • Shoichet, BK
  • et al.

Published Web Location

http://europepmc.org/articles/PMC4144196?pdf=render
No data is associated with this publication.
Abstract

Proteins fluctuate between alternative conformations, which presents a challenge for ligand discovery because such flexibility is difficult to treat computationally owing to problems with conformational sampling and energy weighting. Here we describe a fle

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