Structure-based drug design

Structure-based drug design is the design and optimization of a chemical structure with the goal of identifying a compound suitable for clinical testing — a drug candidate. It is based on knowledge of the drug’s three-dimensional structure and how its shape and charge cause it to interact with its biological target, ultimately eliciting a medical effect.

Latest Research and Reviews

News and Comment

  • News & Views |

    It is extremely difficult to design a broad-spectrum inhibitor for metallo-β-lactamases (MBLs) due to the diversity in the active site. Now, indole-2-carboxylates have been developed as broad-spectrum inhibitors for MBLs. These inhibitors take advantage of key elements of both MBL substrates and products and work by locking a hydroxide.

    • Hongyan Li
    •  & Hongzhe Sun
  • Research Highlights |

    Smith et al. report the design of ripretinib, an investigational tyrosine kinase inhibitor that forces the activation loop of KIT and PDGFRα into an inactive conformation and targets a broad spectrum of KIT and PDGFRα mutants in GIST.

    • M. Teresa Villanueva
  • News & Views |

    Endocytosis mediates the internalization of proteins and lipids at the plasma membrane and plays essential roles in plant growth and development. A new small molecule enables manipulation of plant endocytosis in an acute and transient manner.

    • Chunhua Zhang
    •  & Glenn R. Hicks
  • News & Views |

    The structure of an antibiotic that is effective against Gram-positive bacteria, but not against Gram-negative bacteria, has now been modified to improve its effectiveness against Gram-negative bacteria. The approach could help broaden the spectrum of activity of other antibiotics.

    • Jed F. Fisher
    •  & Shahriar Mobashery
    Nature Chemistry 10, 998-1000