Sentence examples for common reference shape from inspiring English sources
This approach is repeated for each common reference shape.
This is repeated for each common reference shape and only the best superposition is kept.
When applying the AR technique, alignment cases where two conformers do not share a common reference shape are assigned a shape Tanimoto value of zero.
This was achieved by recognizing that two chemical structure conformers with similar 3-D shape align to a common reference shape in a similar fashion.
By utilizing the 3 × 3 rotational matrix and XYZ translational vector that align a 3-D chemical structure conformer to a common reference shape (retained after shape fingerprint generation), one could generate a superposition between conformers for each common reference shape.
Instead, finding a common reference shape triggers computing, via Eq. 2, the shape Tanimoto between the query conformer and database conformer, as may be performed by a typical brute-force ROCS approach.
Given that two similar conformers may have multiple common reference shapes, one may "replay" all the alignments to common reference shapes and pick one that yields the best shape superposition.
This methodology consists of: comparing a shape fingerprint; locating common reference shapes; and then reuse of the alignment to the common reference, where the shape overlap and the feature overlap are computed at that recycled alignment to the reference shape.
To search the dataset by shape similarity, the query fingerprint, to extend the analogy, is compared to the dataset fingerprints to find common reference shapes.
By "replaying" the alignment to common reference shapes, the best superposition between the conformer pair is the result of the similarity computation.
This approach achieved a 100× fold performance improvement by avoiding any shape similarity computation when shapes were too dissimilar (i.e., there were no common reference shapes) and by avoiding any volume overlap maximization optimization computations.
