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Druggability Assessment of Targets Used in Kinetic Target-Guided Synthesis

Unver, M. Y., Gierse, R. M., Ritchie, H. & Hirsch, A. K. H., 8-Nov-2018, In : Journal of Medicinal Chemistry. 61, 21, p. 9395-9409 15 p.

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  • Druggability Assessment of Targets Used in Kinetic Target-Guided Synthesis

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DOI

Kinetic target-guided synthesis (KTGS) is a powerful strategy in which the biological target selects its own inhibitors by assembling them from biocompatible reagents via an irreversible process. In this approach, the biological target accelerates the reaction between complementary building blocks by bringing them in close proximity and proper orientation. KTGS has found application on various targets. Herein, we performed a druggability assessment for each target family reported in KTGS, calculated the pocket properties, and used them to extract possible discriminating factors for successful KTGS studies. A trend for less enclosed pockets emerged, but overall we conclude that the KTGS approach is universal and could be used without restrictions regarding the physicochemical properties of the addressed pocket.

Original languageEnglish
Pages (from-to)9395-9409
Number of pages15
JournalJournal of Medicinal Chemistry
Volume61
Issue number21
Publication statusPublished - 8-Nov-2018

    Keywords

  • SITU CLICK CHEMISTRY, DYNAMIC COMBINATORIAL CHEMISTRY, IN-SITU, DRUG DISCOVERY, MOLECULAR RECOGNITION, HIV-1 PROTEASE, BINDING-SITE, INHIBITORS, ENZYME, ACETYLCHOLINESTERASE

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