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Design of Genuine Structures (DOGS) software for de novo computer-assisted drug design

A computational software package called DOGS could be useful for discovering new therapeutic leads to treat cancer and other diseases. The software uses a library of 25,000 molecular building blocks and a set of 83 chemical reactions to design chemotypes with scaffolds that are distinct from a template molecule but still mimic its pharmacophore features. The software was used to design an inhibitor of the cancer-associated polo-like kinase 1 (PLK1; STPK13). In a human cervical cancer cell line, the designed compound inhibited proliferation with an EC50 value of 4 μM. Next steps include evaluating the DOGS software in ongoing drug discovery projects in collaboration with industry partners.

SciBX 5(48); doi:10.1038/scibx.2012.1268
Published online Dec. 13, 2012

Patent and licensing status undisclosed

Spänkuch, B. et al. Angew. Chem. Int. Ed.; published online Nov. 20, 2012;
Contact: Gisbert Schneider, Swiss Federal Institute of Technology Zurich (ETHZ), Zurich, Switzerland