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The dependence of tumor uptake on binding affinity was found to be weak once Kd < 100 nmol/L (Wittrup et al., 2012; Zahnd et al., 2010).
The best binding affinity was found to be −11.9 Kcal/mol (compound 5a) while best QSAR model (model 1) was obtained with R2 of 0.970192, an R2adj value of 0.963095, Q2LOO value of 0.947995 and R2pred of 0.813.
The Gold Fitness Score, measure of binding affinity was found to be low for CTN at both of the sites when compared to respective markers used in this study; however specificity was higher for site I as evident from the presence of hydrogen bond and hydrophobic interactions.
Ligand interactions with hPR B showed lower binding affinity than with hPR A. A similar pattern of binding affinity was found for ligands with hPR B, except for progesterone and cholesterol.
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A certain degree of correlation between the computed energy and experimental binding affinity is found, which suggests that the computed energy may be useful in facilitating a qualitative analysis of drug binding competitiveness.
β2-Integrins in the bent conformation, which have low ligand binding affinity, are found predominantly on non-activated neutrophils.
2-[ 3-Methylbutoxy) carbonyl] benzoic acid also docked with a moderate G score (−3.1); the binding affinities were found to be more than that of the standards letrazole and paclitaxel (G score: −3.0 and −2-[ 3-Methylbutoxy
The effect of the secondary binding site on affinity was found to vary inversely with the strength of the interaction at the primary site.
Similarly, low affinity was found in a study that examined the binding of CR56 to RAP D1 [ 15].
A shift of the simulated binding curves to higher affinity is found when myosin is included (inset; Fig. 5).
The selectivity of [F]FProp-C*RRETAWAC*-OH was comparable to that of the lead structure with high binding affinity that was found for integrin α5 β1 and low binding affinity for integrins α v β3 and α IIb β3.
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