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

Federica Prati, Fabio Zuccotto, Daniel Fletcher, Maire A. Convery, Raquel Fernandez-Menendez, Robert Bates, Lourdes Encinas, Jingkun Zeng, Chun-Wa Chung, Paco De Dios Anton, Alfonso Mendoza-Losana, Claire Mackenzie, Simon R. Green, Margaret Huggett, David Barros, Paul G. Wyatt (Lead / Corresponding author), Peter C. Ray (Lead / Corresponding author)

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)
176 Downloads (Pure)


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.

Original languageEnglish
Pages (from-to)672-677
Number of pages6
Issue number7
Early online date19 Feb 2018
Publication statusPublished - 6 Apr 2018


  • Journal article
  • Fragment based drug discovery
  • Functional group complexity
  • InhA
  • Tuberculosis
  • tuberculosis
  • fragment based drug discovery
  • functional group complexity

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