Virtual drug screening articles within Nature

Featured

• Article | 08 December 2021

  Structures of the σ₂ receptor enable docking for bioactive ligand discovery

  Crystal structures of the σ₂ receptor are determined and used to perform a docking screen of nearly 500 million molecules, identifying σ₂-selective ligands and providing insight into the role of σ₂ in neuropathic pain.

  • Assaf Alon
  • , Jiankun Lyu
  •  & Andrew C. Kruse

• Article | 17 August 2016

  Structure-based discovery of opioid analgesics with reduced side effects

  Computational docking to the the μ-opioid-receptor identifies PZM21, a novel selective biased agonist that generates substantial affective analgesia in mice without altering respiration or inducing drug reinforcement.

  • Aashish Manglik
  • , Henry Lin
  •  & Brian K. Shoichet

• Research Highlights | 13 January 2010

  Drug discovery: Virtual antibiotic screen