De novo design and optimization of Aurora A kinase inhibitors

Tiago Rodrigues, Filip Roudnicky, Christian P. Koch, Takayuki Kudoh, Daniel Reker, Michael Detmar, Gisbert Schneider

Research output: Contribution to journalArticlepeer-review

20 Citations (Scopus)


Drug discovery programs urgently seek new chemical entities that meet the needs of a demanding pharmaceutical industry. Consequently, de novo ligand design is currently re-emerging as a novelty-generating approach. Using ligand-based de novo design software, we computationally generated, chemically synthesized and biochemically tested a new arylsulfonamide against Aurora A kinase, a validated drug target in several types of cancer. The designed compound exhibited desired direct inhibitory activity against Aurora A kinase. By chemical optimization we obtained a lead structure exhibiting sustained activity in phenotypic assays. These results emphasize the potential of ligand-based de novo design to consistently deliver functional new chemotypes within short timeframes and limited effort.

Original languageEnglish
Pages (from-to)1229-1233
Number of pages5
JournalChemical Science
Issue number3
Publication statusPublished - Mar 2013

ASJC Scopus subject areas

  • Chemistry(all)


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