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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 |
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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 |
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Multiresolution analysis of electron density maps
Leherte, L. (PI), Vercauteren, D. (PI) & Meurice, N. (Researcher)
1/09/95 → …
Project: Research
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Study of the similarity between ligands of pharmacological interest by the development of genetic algorithm methods
Leherte, L. (PI), Vercauteren, D. (PI) & Meurice, N. (Researcher)
1/09/95 → 31/12/04
Project: PHD