Interactive exploration of chemical space with Scaffold Hunter.
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.
Wetzel
Stefan
S
Chemical Biology, Max-Planck-Institute of Molecular Physiology, Dortmund, Germany.
Klein
Karsten
K
Renner
Steffen
S
Rauh
Daniel
D
Oprea
Tudor I
TI
Mutzel
Petra
P
Waldmann
Herbert
H
D002626:Chemistry, Pharmaceutical / Q000379:methods*; D003198:Computer Simulation; D016208:Databases, Factual; D008958:Models, Molecular; D054852:Small Molecule Libraries / Q000737:chemistry*; D012984:Software
D054852:Small Molecule Libraries