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Showing 1–7 of 7 results
Advanced filters: Author: Vincent Setola Clear advanced filters

  • Drugs that are chemically quite similar often bind to biologically diverse protein targets, and it is unclear how selective many of these compounds are. Because many drug–target combinations exist, it would be useful to explore possible interactions computationally. Here, 3,665 drugs are tested against hundreds of targets; chemical similarities between drugs and ligand sets are found to predict thousands of unanticipated associations.

    • Michael J. Keiser
    • Vincent Setola
    • Bryan L. Roth
    Research
    Nature
    Volume: 462, P: 175-181

  • A virtual screen of the GPCR D3R based on a homology model prior to publication of the crystal structure and a subsequent virtual screen based on the crystal structure of the receptor once it became available both identified new ligands with verified activities.

    • Jens Carlsson
    • Ryan G Coleman
    • Brian K Shoichet
    Research
    Nature Chemical Biology
    Volume: 7, P: 769-778

  • An automated approach designing drug ligands to multi-target profiles (with a 75% prediction success rate) is experimentally validated by the invention of novel ligands tailored to the complex and physiologically-relevant goal of identifying drugs that can specifically target profiles of multiple proteins.

    • Jérémy Besnard
    • Gian Filippo Ruda
    • Andrew L. Hopkins
    Research
    Nature
    Volume: 492, P: 215-220

  • Optovin is a small molecule that renders zebrafish embryos responsive to light through generation of singlet oxygen and activation of the TrpA1b channel, providing a new tool for optogenetics.

    • David Kokel
    • Chung Yan J Cheung
    • Randall T Peterson
    Research
    Nature Chemical Biology
    Volume: 9, P: 257-263