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Several compounds such as 20c (Ki=10 nM) exhibited good binding affinities at the CRF1 receptor.
With exception of the 4′-methylsulfonyl analogue 7h, all the tested compounds possessed high binding affinities at the 5-HTT.
The CoMFA and CoMSIA contour maps identify features important for exhibiting good binding affinities at the transporter, and can thus serve as a useful guide for the design of potential equilibrative nucleoside transporter inhibitors.
A strong correlation between binding affinities at the (α4 3 β2HQT 2 receptor and functional potencies at the wild-type receptor of a range of nicotinic ligands highlighted the validity of using the mutational approach.
The generated pharmacophore (AADHR.33) from 3D-QSAR study was used for screening of drug like compounds from ZINC database, where ZINC15056464 and ZINC83292944 showed potential binding affinities at the active site amino acid residues (LYS67, GLU171, ASP128 and ASP186) of PIM-1 kinase (PDB ID: 4DTK).
Table 3 Comparison between computed binding affinities at the dimer interface in Pf TrxR and experimental IC 50 values Molecule Computed binding affinity (kcal/mol) Exptl.
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Some binding affinity at the melanocortin receptors MC3 and MC4 was noted.
All synthesized nucleosides exhibited potent and selective binding affinity at the human A3 AR.
Compounds were also tested for their binding affinity at the DAT by their ability to inhibit binding of [3H]WIN 35, 428.
5b promoted tubulin polymerization and this was supported by the docking studies, wherein 5b showed significant binding affinity at the colchicine binding pocket of tubulin.
Twenty-six compounds were used as the training set for comparative molecular field analysis (CoMFA) of antagonist binding affinity at the human β1-AR and also of antagonist potency for rat atrial β1-ARs.
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