Application of Multiresolution Analyses to Electron Density Maps: A Critical Point Analysis Approach for the Comparison of Molecules

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. Key-Words: Multiresolution Analysis, Wavelets, Electron Density, Critical Points, Molecular Similarity