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Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking, ADMET, and Molecular Dynamics (MD) Simulation of Potential Inhibitors of PD-L1 from the Library of Marine Natural Products.

Lian-Xiang LuoAi ZhongQu WangTongyu Zheng
Published in: Marine drugs (2021)
Through structure-based pharmacophore modeling, virtual screening, molecular docking, ADMET approaches, and molecular dynamics (MD) simulation, the marine natural compound 51320 can be used as a small molecule inhibitor of PD-L1.
Keyphrases
  • molecular docking
  • molecular dynamics
  • small molecule
  • density functional theory
  • molecular dynamics simulations
  • virtual reality
  • protein protein
  • human health
  • climate change