Incorporation of rapid thermodynamic data in fragment-based drug discovery.

  title={Incorporation of rapid thermodynamic data in fragment-based drug discovery.},
  author={Akihiro Kobe and Jose M. M. Caaveiro and Shinya Tashiro and Daisuke Kajihara and Masato Kikkawa and Tomoya Mitani and Kouhei Tsumoto},
  journal={Journal of medicinal chemistry},
  volume={56 5},
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… CONTINUE READING
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