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Title of Journal: J Comput Aided Mol Des

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Abbravation: Journal of Computer-Aided Molecular Design

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Springer Netherlands

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DOI

10.1006/geno.2001.6649

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1573-4951

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QSPR modeling of UV absorption intensities

Authors: Alan R Katritzky Svetoslav H Slavov Dimitar A Dobchev Mati Karelson
Publish Date: 2007/06/12
Volume: 21, Issue: 7, Pages: 371-377
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Abstract

Literature UV absorption intensities at 260 nm and 25 °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 = 0692 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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