Computational Complexity of Kabsch and Quaternion Based Algorithms for Molecular Superimposition in Computational Chemistry
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F20%3A50016772" target="_blank" >RIV/62690094:18450/20:50016772 - isvavai.cz</a>
Result on the web
<a href="https://link.springer.com/chapter/10.1007%2F978-3-030-48791-1_37" target="_blank" >https://link.springer.com/chapter/10.1007%2F978-3-030-48791-1_37</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/978-3-030-48791-1_37" target="_blank" >10.1007/978-3-030-48791-1_37</a>
Alternative languages
Result language
angličtina
Original language name
Computational Complexity of Kabsch and Quaternion Based Algorithms for Molecular Superimposition in Computational Chemistry
Original language description
This work deals with the analysis of Kabsch and quaternion algorithms, which may be used for 3D superimposition of molecules by rigid rototranslation in computational chemistry and biology. Both algorithms, which are very important for in silico drug design, were studied from the point of view of their non-trivial mathematical structure. Their computational complexity was investigated by a superimposition of various random pseudo-molecules with 2-100,000 atoms in Matlab. It was found that both proposed algorithm implementations exhibit the same asymptotic time computational complexity of O(n), with the quaternion algorithm involving a higher number of floating-point operations (FLOPs) and showing lower computational performance in terms of serial CPU time.
Czech name
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Czech description
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Classification
Type
D - Article in proceedings
CEP classification
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OECD FORD branch
10201 - Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
Result continuities
Project
<a href="/en/project/EF18_069%2F0010054" target="_blank" >EF18_069/0010054: IT4Neuro(degeneration)</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
Proceedings of the International Neural Networks Society
ISBN
978-3-030-48790-4
ISSN
2661-8141
e-ISSN
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Number of pages
14
Pages from-to
473-486
Publisher name
Springer
Place of publication
Cham
Event location
Greece
Event date
Jun 5, 2020
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
001308348100037