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QSPR modeling of UV absorption intensities
Journal article   Peer reviewed

QSPR modeling of UV absorption intensities

Alan R. Katritzky, Svetoslav H. Slavov, Dimitar A. Dobchev and Mati Karelson
Journal of computer-aided molecular design, Vol.21(7), pp.371-377
01/07/2007
PMID: 17563860

Abstract

Biochemistry & Molecular Biology Biophysics Computer Science Computer Science, Interdisciplinary Applications Life Sciences & Biomedicine Science & Technology Technology
Literature UV absorption intensities at 260 nm and 25 degrees C in water of a diverse set of 805 organic compounds when analyzed by CODESSA Pro software using an initial pool of 800 + descriptors provide a significant QSPR correlation (R-2 = 0.692). Concurrently, a neural networks approach was used to develop a corresponding nonlinear model. The descriptors appearing in these models are discussed with respect to the physical nature of the UV absorption phenomenon.

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