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Inhibitor design has been mostly impeded by the structural diversity of these enzymes.
Dashed lines correspond to |e| = 2. (A) Results for the HQSAR model constructed from the biased training set R. (B) Results from boosted training set B. The degree to which any QSAR can be extended to compounds outside of the training set used to construct it is necessarily limited to some degree by the structural diversity of that training set.
Photophores appear to be lost at similarly moderate rates regardless of habitat, but show significant rates of gain in pelagic lineages, which is echoed by the structural diversity seen in these organs.
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Planting of Salix in intensively managed farmland plains will have positive effects on bird diversity by increasing the structural diversity of the landscape.
Quadripartite organization of plastomes, characterized by two large inverted repeats, plays a major role in the recombination and the structural diversity by gene expansion and gene loss in chloroplast genomes [ 8].
As the approach relies on a priori knowledge about the toxicity profile of a query's neighbors, its prediction accuracy can be improved by enriching the size and the structural diversity of the reference set, and the "on-the-fly" feature of LLL models also allows for a timely update and expansion.
The structural diversity afforded by the α-methylene-β-lactone scaffold thus expands the landscape of serine hydrolases that can be targeted by small-molecule inhibitors and should further the functional characterization of enzymes from this class through the optimization of target-selective probes.
Conformational flexibility greatly multiplies the structural diversity provided by this library [37], [38], a feature that we deliberately chose in spite of the predicted detriment to high-affinity interactions with specific targets of such flexible structures.
The SCA plot in Figure 1a shows the distribution of 5-HT3AR selective hits, H4R selective hits, and dual 5-HT3AR/H4R hins in the chemical space covered by the fragment library and demonstrates the structural diversity of the fragment hits.
This diversity and high divergence of OBP encoding genes in mosquito might be correlated with the structural diversity of semiochemicals perceived by their olfactory system and thus suggest differential affinities for OBPs towards these odorant molecules.
Here, we used tree maps to analyze the structural diversity of different scaffold architectures by using the TreeMap software [31].
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