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

Fragment (logic) Merge (version control) Ligand efficiency
DOI: 10.1002/cmdc.201300219 Publication Date: 2013-06-20T17:28:18Z
ABSTRACT
Freedom to merge: A combination of crystal structure examination and in silico predictions made it possible overcome the conformational limitations fragment merging escape internal strain a series weakly binding merged fragments that target M. tuberculosis CYP121. The insights attained provide new perspective guide for prioritizing synthetic efforts toward future ongoing fragment-based ligand discovery campaigns.
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