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(A) Panicle shape comparison between R1128 and Nipponbare.
Shape comparison is a rich and vast field of research [1, 8].
Shape comparison is performed using linear regression, that authorizes both offset and change of scale.
Shape comparison algorithms can be broadly divided into two different groups: alignment-based and moment-based methods.
The results obtained using FEM, have been correlated with the experimental ones using mode shape comparison and MAC values.
This fact complicates automated shape comparison, because two pockets can possess a similar ligand binding site but have different volumes overall.
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Known ligands with low docking scores were used as initial 3D templates for the shape comparisons with the chemical library.
In this study, the atom radii used are Delphi radii, available from the OpenEye OEChem C++ library [26], and only non-hydrogen atoms are considered during shape comparisons.
This circumstance complicates predictions made by PocketPicker as the method is designed to identify ligand binding sites of limited size for shape comparisons.
We present a method for determining microstructure similarity by random sampling from a reference microstructure as well as quantitative shape comparisons between synthetic and experimental microstructures.
It must also be considered that although CVA will detect significant differences between sets of data, in the case of shape comparisons, this method is blind as to whether such differences are due to the presence of different types of shape variation (e.g., differently oriented PC axes), the degree of morphological diversity that each groups exhibits, or a combination of these factors.
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