Computational Complexity of Kabsch and Quaternion Based Algorithms for Molecular Superimposition in Computational Chemistry

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Computational Complexity of Kabsch and Quaternion Based Algorithms for Molecular Superimposition in Computational Chemistry

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Computational Complexity of Kabsch and Quaternion Based Algorithms for Molecular Superimposition in Computational Chemistry

Popis výsledku anglicky

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.

Druh

D - Stať ve sborníku

CEP obor

—

OECD FORD obor

10201 - Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)

Projekt

<a href="/cs/project/EF18_069%2F0010054" target="_blank" >EF18_069/0010054: IT4Neuro(degeneration)</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2020

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název statě ve sborníku

Proceedings of the International Neural Networks Society

ISBN

978-3-030-48790-4

ISSN

2661-8141

e-ISSN

—

Počet stran výsledku

14

Strana od-do

473-486

Název nakladatele

Springer

Místo vydání

Cham

Místo konání akce

Greece

Datum konání akce

5. 6. 2020

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

001308348100037