Application of multiresolution analyses to electron density maps: A critical point analysis approach for the comparison of molecules

Laurence Leherte; Nathalie Meurice; Daniel Vercauteren

Application of multiresolution analyses to electron density maps: A critical point analysis approach for the comparison of molecules

Laurence Leherte, Nathalie Meurice, Daniel Vercauteren

Unit of theoretical and structural physico-chemistry

Research output: Contribution in Book/Catalog/Report/Conference proceeding › Catalog chapter contribution

Abstract

A procedure is proposed for the comparison of molecules. It is based on graph representations of electron density maps smoothed using three different methods: simulation of an X-ray diffraction experiment, wavelet-based multiresolution analysis, and analytical smoothing. Graph representations are obtained using a critical point analysis method. Multiple comparisons between the critical point graphs are then carried out using a simulated annealing technique. Results are compared with literature data.

Original language	English
Title of host publication	Mathematics and Computers in Modern Science - Acoustics and Music, Biology and Chemistry, Business and Economics
Editors	N Mastorakis
Pages	158-164
Number of pages	7
Publication status	Published - 1 Jan 2000

Cite this

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title = "Application of multiresolution analyses to electron density maps: A critical point analysis approach for the comparison of molecules",

abstract = "A procedure is proposed for the comparison of molecules. It is based on graph representations of electron density maps smoothed using three different methods: simulation of an X-ray diffraction experiment, wavelet-based multiresolution analysis, and analytical smoothing. Graph representations are obtained using a critical point analysis method. Multiple comparisons between the critical point graphs are then carried out using a simulated annealing technique. Results are compared with literature data.",

author = "Laurence Leherte and Nathalie Meurice and Daniel Vercauteren",

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year = "2000",

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pages = "158--164",

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Application of multiresolution analyses to electron density maps: A critical point analysis approach for the comparison of molecules. / Leherte, Laurence; Meurice, Nathalie; Vercauteren, Daniel.
Mathematics and Computers in Modern Science - Acoustics and Music, Biology and Chemistry, Business and Economics. ed. / N Mastorakis. 2000. p. 158-164.

Research output: Contribution in Book/Catalog/Report/Conference proceeding › Catalog chapter contribution

TY - CHAP

T1 - Application of multiresolution analyses to electron density maps

T2 - A critical point analysis approach for the comparison of molecules

AU - Leherte, Laurence

AU - Meurice, Nathalie

AU - Vercauteren, Daniel

N1 - Publication editors : Ed. N. Mastorakis

PY - 2000/1/1

Y1 - 2000/1/1

N2 - A procedure is proposed for the comparison of molecules. It is based on graph representations of electron density maps smoothed using three different methods: simulation of an X-ray diffraction experiment, wavelet-based multiresolution analysis, and analytical smoothing. Graph representations are obtained using a critical point analysis method. Multiple comparisons between the critical point graphs are then carried out using a simulated annealing technique. Results are compared with literature data.

AB - A procedure is proposed for the comparison of molecules. It is based on graph representations of electron density maps smoothed using three different methods: simulation of an X-ray diffraction experiment, wavelet-based multiresolution analysis, and analytical smoothing. Graph representations are obtained using a critical point analysis method. Multiple comparisons between the critical point graphs are then carried out using a simulated annealing technique. Results are compared with literature data.

UR - http://www.scopus.com/inward/record.url?scp=4944254931&partnerID=8YFLogxK

M3 - Catalog chapter contribution

SP - 158

EP - 164

BT - Mathematics and Computers in Modern Science - Acoustics and Music, Biology and Chemistry, Business and Economics

A2 - Mastorakis, N

ER -

Application of multiresolution analyses to electron density maps: A critical point analysis approach for the comparison of molecules

Abstract

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Multiresolution analysis of electron density maps

Study of the similarity between ligands of pharmacological interest by the development of genetic algorithm methods

Cite this

Application of multiresolution analyses to electron density maps: A critical point analysis approach for the comparison of molecules

Abstract

Other files and links

Fingerprint

Projects

Multiresolution analysis of electron density maps

Study of the similarity between ligands of pharmacological interest by the development of genetic algorithm methods

Cite this