Infrared spectra as chemical descriptors for QSAR models.
Infrared spectra (IR) were used as regressors for a number of QSARs and compared with both mechanistically oriented descriptors and heuristic "chemically neutral" descriptors (modified adjacency matrices eigenvalues). IR spectra usually gave results inferior to those obtained with the mechanistically driven descriptors, with one notable exception, and comparable to those obtained by adjacency matrices eigenvalues. So the IR spectra cannot be considered as an "a-priori" optimal description of molecules for QSAR. However the relation of IR with the chemicophysical bases of drug-receptor interaction suggests the use of IR spectra for elucidating mechanistic details.
Benigni
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Istituto Superiore di Sanita', Laboratory of Comparative Toxicology and Ecotoxicology, Viale Regina Elena 299, 00161 Rome, Italy. rbenigni@iss.it
Giuliani
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Passerini
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