Comparative molecular field analysis progress

Whereas such qualitative approaches are valuable, it would be useful if they could be augmented with techniques that quantitatively link the binding models with ligand binding data. Recent progress in QSAR methodology has provided tools to allow us to do just that. With the advances in statistical techniques applied to QSAR problems in the late 1980s," the technique of Comparative Molecular Field Analysis (CoMFA) was developed.The... 

Raman spectra - like IR spectra - include detailed information about the molecular structure and, hence, may provide a key for elucidating structure-function relationships. Unfortunately, the ability to extract structural data from the spectra is much less advanced than, for example, in NMR spectroscopy, since a sound vibrational analysis based on normal mode calculations is not straightforward. Empirical force fields only provide meaningful results in the case of small and/or symmetric molecules for which a large set of isotopomers are available. Alternatively, quantum chemical methods can be employed to calculate the force constants. Despite the recent progress in hard- and software development, this approach is as yet restricted to prosthetic groups and building blocks of biopolymers. Thus, in most cases the interpretation of the Raman spectra of biomolecules is based on empirical relationships derived from comparative studies of model compounds. 

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