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Identification of Novel Phosphodiesterase-4D Inhibitors Prescreened by Molecular Dynamics-Augmented Modeling and Validated by Bioassay.

Zhe LiYing-Hong CaiYuen-Kit ChengXiao LuYong-Xian ShaoXingshu LiMing LiuPeiqing LiuHai-Bin Luo
Published in: J. Chem. Inf. Model. (2013)
Keyphrases
  • molecular dynamics
  • databases
  • active learning
  • building blocks
  • data generation
  • fluid flow
  • molecular dynamics simulations