Molecular alignment as a penalized permutation Procrustes problem |
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Authors: | Farnaz Heidar Zadeh Paul W Ayers |
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Institution: | 1. Department of Chemistry and Chemical Biology, McMaster University, ?Hamilton, ON, Canada
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Abstract: | Molecular alignment is viewed as a permutation Procrustes problem, where the goal is to find the best assignment of points (or functional groups) in one molecule to the points in another molecule. A penalty function ensures that the optimal alignment respects the underlying connectivity between atoms/points. This method helps reveal why molecular alignment suffers from the curse of dimension. |
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