Thursday, December 13, 2012
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Assays & screens
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;
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.
Published online Dec. 13, 2012
Patent and licensing status
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
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