ChemMedChem
ChemMedChem
5 years ago

Screening of a novel fragment library with functional complexity against Mycobacterium tuberculosis InhA

Peter C Ray, Lourdes Encinas, Margaret Huggett, Maire A Convery, Raquel Fernandez-Menendez, Claire Mackenzie, Paul Graham Wyatt, David Barros, Chun-wa Chung, Jingkun Zeng, Simon R. Green, Paco De Dios Anton, Robert Bates, Federica Prati, Daniel Fletcher, Alfonso Mendoza-Losana, Fabio Zuccotto
Our findings reported herein, provide support for the benefits of including functional group complexity (FGC) within fragments when screening against protein targets such as Mycobacterium tuberculosis InhA. We show that InhA fragment actives with FGC maintained their binding pose during elaboration. Furthermore, weak fragment hits with functional group handles also allowed for facile fragment elaboration to afford novel and potent InhA inhibitors with good ligand efficiency metrics for optimization.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/cmdc.201700774

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