title: Protocol for fragment hopping.
abstract: Fragment hopping is a fragment-based approach to designing biologically active small molecules. The key of this approach is the determination of the minimal pharmacophoric elements in the three-dimensional space. Based on the derived minimal pharmacophoric elements, new fragments with different chemotypes can be generated and positioned to the active site of the target protein. Herein, we detail a protocol for performing fragment hopping. This approach can not only explore a wide chemical space to produce new ligands with novel scaffolds but also characterize and utilize the delicate differences in the active sites between isofunctional proteins to produce new ligands with high target selectivity/specificity.
authors.affiliation: Department of Chemistry, Center for Cell and Genome Science, University of Utah, 315 South 1400 East, Salt Lake City, Utah, 84112-0850, USA.
authors.forename: Kevin B
authors.initials: KB
authors.lastname: Teuscher
authors.forename: Haitao
authors.initials: H
authors.lastname: Ji
mesh_terms: D001665:Binding Sites / Q000235:genetics*; D015195:Drug Design; D015394:Molecular Structure; D011506:Proteins / Q000235:genetics / Q000378:metabolism*; D054852:Small Molecule Libraries / Q000737:chemistry* / Q000378:metabolism
chemical_list: D011506:Proteins; D054852:Small Molecule Libraries