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The authors evaluated the druggability of HIV integrase by using a physics-based maximal affinity model suggesting that it was undruggable.
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Cheng et al. developed a method (MAPPOD) to quantify the maximal affinity achievable by drug-like molecules by using a physics-based model that extracts physicochemical properties of binding sites.
A simple probability-based estimator for the maximal affinity of a binding site in terms of its apolar surface area is proposed.
Alanine scanning mutagenesis suggested that both the tryptophan and glutamic acid residues following the RGD sequence are required for maximal affinity and specificity for αvβ3.
We constructed a revised affinity model including the new peptides.
Regardless of its limits, in silico design of mutations increasing affinity between ligand and its receptor can be a useful tool because ligand-receptor interactions do not evolve for the maximal affinity but for affinity optimal to enable proper signalization.
If a cell in GE Ω starts with maximal affinity amax = a0 = 1 and does not change GE, it will adopt the affinities a k = d − k ; k∈ℕ0 and eventually leave GE Ω at amin.
(21) DNA may be particularly adept at disrupting nanotube aggregates because the curvature of the nanotube must match the curvature of DNA for maximal binding affinity.
Let S R i n i t, F be the maximal binding affinity computed using optimized parameters for the initial reference motif R init in sequence F.
Sequential modelling began with maximal models in which all putative explanatory variables were fitted simultaneously.
All models were fitted by stepwise simplification starting from maximal models.
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