Effective rigid body search using generalized 5D Fourier transform
Matematičeskoe modelirovanie, Tome 26 (2014) no. 12, pp. 3-13.

Voir la notice de l'article provenant de la source Math-Net.Ru

In this work the new effective rigid body search algorithm is developed. The problem of rigid body search often emerges in shape matching, e.g. in protein-protein docking. The proposed method is based on exhaustive search in spherical polar Fourier space and employs 5D generalized FFT to accelerate the calculations. The main advantage of this approach is the fast calculation of multi-property scoring functions, lowering computational costs of high accuracy search.
Keywords: generalized Fourier transform, spherical Fourier transform, spherical functions, radial harmonics, 3D shape matching, rigid body search, docking.
Mots-clés : fast Fourier transform, convolution
@article{MM_2014_26_12_a0,
     author = {A. M. Kazennov and A. E. Alekseenko and D. Kozakov and D. N. Padhorny and Ya. A. Kholodov},
     title = {Effective rigid body search using generalized {5D} {Fourier} transform},
     journal = {Matemati\v{c}eskoe modelirovanie},
     pages = {3--13},
     publisher = {mathdoc},
     volume = {26},
     number = {12},
     year = {2014},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/MM_2014_26_12_a0/}
}
TY  - JOUR
AU  - A. M. Kazennov
AU  - A. E. Alekseenko
AU  - D. Kozakov
AU  - D. N. Padhorny
AU  - Ya. A. Kholodov
TI  - Effective rigid body search using generalized 5D Fourier transform
JO  - Matematičeskoe modelirovanie
PY  - 2014
SP  - 3
EP  - 13
VL  - 26
IS  - 12
PB  - mathdoc
UR  - http://geodesic.mathdoc.fr/item/MM_2014_26_12_a0/
LA  - ru
ID  - MM_2014_26_12_a0
ER  - 
%0 Journal Article
%A A. M. Kazennov
%A A. E. Alekseenko
%A D. Kozakov
%A D. N. Padhorny
%A Ya. A. Kholodov
%T Effective rigid body search using generalized 5D Fourier transform
%J Matematičeskoe modelirovanie
%D 2014
%P 3-13
%V 26
%N 12
%I mathdoc
%U http://geodesic.mathdoc.fr/item/MM_2014_26_12_a0/
%G ru
%F MM_2014_26_12_a0
A. M. Kazennov; A. E. Alekseenko; D. Kozakov; D. N. Padhorny; Ya. A. Kholodov. Effective rigid body search using generalized 5D Fourier transform. Matematičeskoe modelirovanie, Tome 26 (2014) no. 12, pp. 3-13. http://geodesic.mathdoc.fr/item/MM_2014_26_12_a0/

[1] Volkmann N., Hanein D., “Quantitative fitting of atomic models into observed densities derived by electron microscopy”, J. Struct. Biol., 125:2–3 (1999), 176–184 | DOI

[2] Kozakov D., Brenke R., Comeau S. R., Vajda S., “PIPER: An FFT-based protein docking program with pairwise potentials”, Proteins: Structure, Function, and Bioinformatics, 65:2 (2006), 392–406 | DOI

[3] Ritchie D. W., Kozakov D., Vajda S., “Accelerating and focusing protein-protein docking correlations using multi-dimensional rotational FFT generating functions”, Bioinformatics, 24:17 (2008), 1865–1873 | DOI

[4] Ritchie D. W., Kemp G. J., “Protein docking using spherical polar Fourier correlations”, Proteins, 39:2 (2000), 178–194 | 3.0.CO;2-6 class='badge bg-secondary rounded-pill ref-badge extid-badge'>DOI

[5] Ritchie D. W., “High-order analytic translation matrix elements for real-space six-dimensional polar Fourier correlations”, Journal of Applied Crystallography, 38:5 (2005), 808–818 | DOI

[6] Frigo M., Johnson S. G., “The design and implementation of FFTW3”, Proceedings of the IEEE, 93:2 (2005), 216–231 | DOI

[7] Rabiner L., “On the use of symmetry in FFT computation”, IEEE Transactions on Acoustics, Speech and Signal Processing, 27:3 (1979), 233–239 | DOI | Zbl

[8] Bernstein F. C., Koetzle T. F., Williams G. J., Meyer E. E. Jr., Brice M. D., Rodgers J. R., Kennard O., Shimanouchi T., Tasumi M., “The Protein Data Bank: A Computer-based Archival File For Macromolecular Structures”, J. of Mol. Biol., 112 (1977), 535–542 | DOI

[9] Songa H. K., Suh S. W., “Kunitz-type soybean trypsin inhibitor revisited: refined structure of its complex with porcine trypsin reveals an insight into the interaction between a homologous inhibitor from Erythrina caffra and tissue-type plasminogen activator”, J. of Mol. Biol., 275:2 (1998), 347–363 | DOI

[10] Janin J., Henrick K., Moult J., Eyck L. T., Sternberg M. J., Vajda S., Vakser I., Wodak S. J., “CAPRI: a Critical Assessment of Predicted Interactions”, Proteins, 52:1 (2003), 2–9 | DOI