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Molecular docking analysis displayed higher binding affinity of ligands towards COX-2 than COX-1.
Moreover NH of both ligands form hydrogen bond interaction with Lys-101, which is generally considered crucial for the RT inhibition activity and additionally enhanced the binding affinity of ligands 8h and 8l with HIV-1 RT.
It might be presented the binding affinity of ligands to MX2.
We reported the first application of linear-scaling methods to SBDD where we calculated the binding affinity of ligands bound to the HCA and CPA with reasonable accuracy.
We report the direct comparison of Ahx, PEG and polyproline spacers and found superior binding affinity of ligands with spacers containing a polyproline sequence over those with Ahx and PEG spacers.
Even though HER2 is unable to interact directly with HER-activating ligands, it can potentiate signaling by its co-receptors and/or increase the binding affinity of ligands to EGFR and HER3 (reviewed in [ 1]).
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In addition, molecular docking (PDB ID: 1T46) studies were performed to predict the binding affinity of ligand with receptor.
The primary binding affinity of ligand M2 for c-myc G-quadruplex DNA was over 200 times larger than that for telomere G-quadruplex DNA.
Recently, a comprehensive three-body binding equilibrium model was developed and shown to describe existing experimental data that is tailored to cases in which two proteins are forced to interact through a dimerizing ligand (i.e., when the dimerization constant is low relative to the binding affinity of ligand for monomers).
The ability to estimate binding affinities of ligands precisely is of paramount importance in designing drugs.
However, current scoring functions as used in docking programs are not reliable enough to predict binding affinities of ligands without any further calculations.
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