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Furthermore, Morris et al. [108] reported the metal binding selectivity of compounds (179, 181, 183) by circular dichroism spectroscopy.
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Receptor binding selectivity of radioligand candidate compounds.
Histone binding selectivity of the yeast BRDs was assayed by a dot blot assay.
Models are useful to predict binding affinity and receptor subtype selectivity of compounds prior to their synthesis, and may find use in rational drug design.
RanBP3 alters the cargo-binding selectivity of CRM1, favouring the binding of NES-bearing peptides over that of Spn1 [23].
The selectivity of compounds 1 25 against the selected major off-targets A2BR, A3R, PDE7A, PDE7B, and PDE9A, was predicted using PIDGIN at a threshold for binding greater than or equal to 0.8, and subsequently tested experimentally.
Next, we assessed the selectivity of compounds 1, 5, 6 and 12 across GH18 family chitinases.
The selectivity of compound 1 for STAT3 was supported by the molecular modeling analysis, which predicted a lower binding score and a distinct binding interaction between compound 1 with the SH2 domain of STAT3 versus STAT1 or STAT5, including contact with the less-conserved pY+1 region.
Compounds with >50× binding selectivity for TRβ over TRα were generated and evaluation of compound 1c from this series in a model of dyslipidemia demonstrated positive effects on plasma lipid endpoints in vivo.
The binding modes of compounds 1 and 3 are compatible with ligand growing for optimization of affinity for BAZ2A and selectivity against the close homologue BAZ2B.
Compounds in the selectivity group represent literature examples where the ratio of binding (selectivity coefficient) between prothrombin and trypsin has been measured; 99 of the 254 selectivity group examples exhibit a selectivity ratio of less than ten indicating that ligands commonly bind to both protein targets.
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