TY - JOUR
T1 - A dedicated generalized Procrustes algorithm for consensus molecular alignment
AU - Commandeur, J.J.F.
AU - Kroonenberg, P.M.
AU - Dunn III, W.J.
PY - 2004
Y1 - 2004
N2 - 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.
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.
UR - https://www.scopus.com/pages/publications/2642545750
UR - https://www.scopus.com/inward/citedby.url?scp=2642545750&partnerID=8YFLogxK
U2 - 10.1002/cem.842
DO - 10.1002/cem.842
M3 - Article
SN - 0886-9383
VL - 18
SP - 37
EP - 42
JO - Journal of Chemometrics
JF - Journal of Chemometrics
ER -
