A dedicated generalized Procrustes algorithm for consensus molecular alignment

J.J.F. Commandeur; P.M. Kroonenberg; W.J. Dunn III

doi:10.1002/cem.842

A dedicated generalized Procrustes algorithm for consensus molecular alignment

J.J.F. Commandeur
, P.M. Kroonenberg
, W.J. Dunn III

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

Recently the idea of using generalized Procrustes analysis for aligning sets of molecules was introduced using standard algorithms. In this paper it is shown that, by tailoring the algorithm to this specific problem, a great gain in computational speed and memory efficiency can be obtained, but even more importantly, by using rotations without reflection, changes in chirality of molecules can be prevented, which was not previously possible. Copyright © 2004 John Wiley & Sons, Ltd.

Original language	English
Pages (from-to)	37-42
Journal	Journal of Chemometrics
Volume	18
DOIs	https://doi.org/10.1002/cem.842
Publication status	Published - 2004

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10.1002/cem.842

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title = "A dedicated generalized Procrustes algorithm for consensus molecular alignment",

abstract = "Recently the idea of using generalized Procrustes analysis for aligning sets of molecules was introduced using standard algorithms. In this paper it is shown that, by tailoring the algorithm to this specific problem, a great gain in computational speed and memory efficiency can be obtained, but even more importantly, by using rotations without reflection, changes in chirality of molecules can be prevented, which was not previously possible. Copyright {\textcopyright} 2004 John Wiley \& Sons, Ltd.",

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AU - Dunn III, W.J.

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AB - Recently the idea of using generalized Procrustes analysis for aligning sets of molecules was introduced using standard algorithms. In this paper it is shown that, by tailoring the algorithm to this specific problem, a great gain in computational speed and memory efficiency can be obtained, but even more importantly, by using rotations without reflection, changes in chirality of molecules can be prevented, which was not previously possible. Copyright © 2004 John Wiley & Sons, Ltd.

U2 - 10.1002/cem.842

DO - 10.1002/cem.842

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VL - 18

SP - 37

EP - 42

JO - Journal of Chemometrics

JF - Journal of Chemometrics

ER -

A dedicated generalized Procrustes algorithm for consensus molecular alignment

Abstract

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