title: Interactive exploration of chemical space with Scaffold Hunter.
abstract: We describe Scaffold Hunter, a highly interactive computer-based tool for navigation in chemical space that fosters intuitive recognition of complex structural relationships associated with bioactivity. The program reads compound structures and bioactivity data, generates compound scaffolds, correlates them in a hierarchical tree-like arrangement, and annotates them with bioactivity. Brachiation along tree branches from structurally complex to simple scaffolds allows identification of new ligand types. We provide proof of concept for pyruvate kinase.
authors: Chemical Biology, Max-Planck-Institute of Molecular Physiology, Dortmund, Germany.
authors: Stefan
authors: S
authors: Wetzel
authors: Karsten
authors: K
authors: Klein
authors: Steffen
authors: S
authors: Renner
authors: Daniel
authors: D
authors: Rauh
authors: Tudor I
authors: TI
authors: Oprea
authors: Petra
authors: P
authors: Mutzel
authors: Herbert
authors: H
authors: Waldmann
mesh_terms: D002626:Chemistry, Pharmaceutical / Q000379:methods*; D003198:Computer Simulation; D016208:Databases, Factual; D008958:Models, Molecular; D054852:Small Molecule Libraries / Q000737:chemistry*; D012984:Software
chemical_list: D054852:Small Molecule Libraries