An Experimental Toolbox for Structure-Based Hit Discovery for P. aeruginosa FabF, a Promising Target for Antibiotics.

Authors:
Espeland LO; Georgiou C; Klein R; Bhukya H; Haug BE and 3 more

Journal:
ChemMedChem

Publication Year: 2021

DOI:
10.1002/cmdc.202100302

PMCID:
PMC8518799

PMID:
34189850

Journal Information

Full Title: ChemMedChem

Abbreviation: ChemMedChem

Country: Unknown

Publisher: Unknown

Language: N/A

Publication Details

Subject Category: Pharmacology

Available in Europe PMC: Yes

Available in PMC: Yes

PDF Available: No

Transparency Score
4/6
66.7% Transparent
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Evidence found in paper:

"the filtered compounds were protonated tautomerized and stereoisomerized using in-house python scripts based on openeye's oechem toolkit (oechem version 2016 6 1 openeye scientific software inc santa fe nm usa) (scripts are available at https://github com/ruthbrenk/compound_preparation )."

Evidence found in paper:

"Conflict of interest The authors declare no conflict of interest."

Evidence found in paper:

"The work was supported by the Research Council of Norway (grant number 273588) and the Indian Council of Medical Research (grant number AMR/IN/111/2017‐ECD‐II). LOE obtained a PhD studentship through the Global Challenges initiative at the University of Bergen and further support from the Melzer Research Fund. We made use of the Facility for Biophysics, Structural Biology and Screening at the University of Bergen (BiSS), which has received funding from the Research Council of Norway (RCN) through the NORCRYST (grant number 245828) and NOR‐OPENSCREEN (grant number 245922) consortia. Further, this work was partly supported by the Bergen Research Foundation, Sparebankstiftinga Sogn og Fjordane, and the Research Council of Norway through The Norwegian NMR Platform, NNP (226244/F50). Diffraction data were collected at MaxIV (Lund‐Sweden), ESRF (France), and DLS (Oxford‐UK). We thank Khan Kim Dao for excellent support with protein purification and OpenEye for free software licenses."

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Open Access
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Tool: rtransparent

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Last Updated: Aug 05, 2025