Topological descriptors of chemical structures (such as molecular connectivity indices) are widely used in Quantitative Structure-Activity Relationships (QSAR) studies. Unfortunately, these descriptors lack the ability to discriminate between stereoisomers, which limits their application in QSAR. To circumvent this problem, we recently introduced chirality descriptors derived from molecular gra...

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In this paper, we calculated 37 structural descriptors of 174 organic compounds. The 154 molecules were used to derive quantitative structure – infinite dilution activity coefficient relationship by genetic programming, the other 20 compounds were used to test the model. The result showed that molecular partition property and three-dimensional structural descriptors have significant influence o...

Book details Statistical Modelling of Molecular Descriptors in QSAR/ QSPR. Edited by Matthias Dehmer, Kurt Varmuza, and Danail Bonchev. Wiley-Blackwell, Weinheim, Germany, 2012. Print ISBN: 978-3-527-32434-7; ePDF ISBN: 9783-527-64502-2. The book is Volume 2 of the series Quantitative and Network Biology, Series Editors: M. Dehmer and F. Emmert-Streib. Hard copy US$ 159.95, Euros 129.99; E-book...