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Updated: Jun 22, 2026

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
Published on: April 13, 2022
Interactive exploration of chemical space with Scaffold Hunter
Stefan Wetzel1, Karsten Klein, Steffen Renner
1Chemical Biology, Max-Planck-Institute of Molecular Physiology, Dortmund, Germany.
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.
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