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An implementation has been provided of the Signature structure descriptor for molecules [42].
By using a properly designed local structure descriptor, shapeDTW improves accuracies by more than 10% on 18 datasets.
It is obvious that these measures depend on the dataset but also on the employed structure descriptor and the distance/similarity measure.
Physical background for design of this super-secondary structure descriptor is summarized, rules for its generation from reference X-ray structures are defined and formal variants of its form are discussed.
Experimental results demonstrate that the new method is comparable to state of the art methods, such as colour correlogram and the latest MPEG7 colour structure descriptor in content-based image retrieval.
This new molecular structure descriptor, introduced by Furtula et al. (J. Math. Chem. 48 370-380, 2010), has proven to be a valuable predictive index in the study of the heat of formation in heptanes and octanes.
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Given the methodology available here, we looked for an example in the other direction – a pair of proteins where the structural similarity score is poor, but an alignment using sequence and structure descriptors scored well.
Table 1 Summary statistics of chemical structure descriptors.
Importance and P value of top 10 chemical structure descriptors.
The topological structure descriptors provided a sound bases for classifying molecular structures.
The Zagreb indices are the first degree-based structure descriptors [3, 4].
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com