Overcoming the Limitations of Fragment Merging: Rescuing a Strained Merged Fragment Series Targeting Mycobacterium tuberculosis CYP121

Sean A. Hudson, Sachin Surade, Anthony G. Coyne, Kirsty J. Mclean, David Leys, Andrew W. Munro, Chris Abell

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

Freedom to merge: A combination of crystal structure examination and in silico predictions made it possible to overcome the conformational limitations of fragment merging and escape the internal strain in a series of weakly binding merged fragments that target M. tuberculosis CYP121. The insights attained provide a new perspective and guide for prioritizing synthetic efforts toward fragment merging in future and ongoing fragment‐based ligand discovery campaigns.
Original languageEnglish
Pages (from-to)1451-1456
Number of pages6
JournalChemMedChem
Volume8
Issue number9
Early online date20 Jun 2013
DOIs
Publication statusPublished - 1 Sep 2013
Externally publishedYes

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