Incorporation of rapid thermodynamic data in fragment-based drug discovery

Akihiro Kobe, Jose M.M. Caaveiro, Shinya Tashiro, Daisuke Kajihara, Masato Kikkawa, Tomoya Mitani, Kouhei Tsumoto

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)


Fragment-based drug discovery (FBDD) has enjoyed increasing popularity in recent years. We introduce SITE (single-injection thermal extinction), a novel thermodynamic methodology that selects high-quality hits early in FBDD. SITE is a fast calorimetric competitive assay suitable for automation that captures the essence of isothermal titration calorimetry but using significantly fewer resources. We describe the principles of SITE and identify a novel family of fragment inhibitors of the enzyme ketosteroid isomerase displaying high values of enthalpic efficiency.

Original languageEnglish
Pages (from-to)2155-2159
Number of pages5
JournalJournal of Medicinal Chemistry
Issue number5
Publication statusPublished - Mar 14 2013
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Molecular Medicine
  • Drug Discovery


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