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Discovery of Novel Inhibitors Targeting Human O-GlcNAcase: Docking-Based Virtual Screening, Biological Evaluation, Structural Modification, and Molecular Dynamics Simulation.

Lili DongShengqiang ShenWei ChenDongdong XuQing YangHuizhe LuJianjun Zhang
Published in: J. Chem. Inf. Model. (2019)
Keyphrases
  • molecular dynamics
  • virtual screening
  • molecular dynamics simulations
  • drug discovery
  • scientific data
  • high performance computing
  • discovery process
  • fluid flow
  • protein folding
  • similarity searching