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A virtual ligand screen was applied for lead optimization of two donepezil hybrid compounds that inhibit MAO-A, MAO-B, AChE, and BuChE.
The screen was applied for the refolding of Interleukin 17F (IL-17F), stromal-cell-derived factor-1 (SDF-1α/CXCL12), B cell-attracting chemokine 1 (BCA-1/CXCL13), granulocyte macrophage colony stimulating factor (GM-CSF) and the complement factor C5a.
To decrease the number of sequences coding for hypothetical proteins, a literature-based GO annotation screen was applied, and all generated annotations were manually curated and reviewed.
A pharmacophore screen was applied to the conformations of the cationic ligands to identify all compounds that were able to fit inside the binding pocket of the chimeric α7/Ls-AChBP protein and form cation π interactions with W145 at the same time.
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The ADME screening was applied with the criteria OB ≥ 40% and DL ≥ 0.18.
In silico virtual screening was applied to screen novel scaffolds via scaffold hopping strategy to develop different acrylamide and aryl/heteroaryl hydrazide based analogs merged with thioether moiety.
To establish in situ sampling rates for 88 compounds, a combination of passive sampling and broad LC MS/MS compound screening was applied in Swiss rivers (poster).
In this study, a molecular docking approach followed by biochemical screening was applied to search for inhibitors targeting both cofactor– and substrate binding pockets of ErmC′ methyltransferase.
Strict screening was applied to exclude subjects with either dementia or mild cognitive impairment, and older subjects were also matched closely to young in terms of education.
No screening was applied that specifically tested for large genomic alterations in the BRCA1 gene.
The screener was applied in a national random sample of N = 1125 adults living in Germany.
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CEO of Professional Science Editing for Scientists @ prosciediting.com