Three-dimensional quantitative structure-activity relationships from molecular similarity matrices and genetic neural networks. 2. Applications

Journal of Medicinal Chemistry
S S So, M Karplus

Abstract

Validation of a method that uses a genetic neural network with electrostatic and steric similarity matrices (SM/GNN) to obtain quantitative structure-activity relationships (QSARs) is performed with eight data sets. Biological and physicochemical properties from a broad range of chemical classes are correlated and predicted using this technique. Quantitatively the results compare favorably with the benchmarks obtained by a number of well-established QSAR methods; qualitatively the models are consistent with the published descriptions on the relative contribution of steric and electrostatic factors. The results demonstrate the general utility of this method in deriving QSARs. The implication of the importance of molecular alignment and possible methodological improvements are discussed.

References

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Citations

May 8, 1999·Medicinal Research Reviews·I KövesdiP Mátyus
Apr 12, 2006·Journal of Computer-aided Molecular Design·Zeljko DebeljakMarica Medić-Sarić
May 29, 2008·Journal of Computer-aided Molecular Design·Joseph RebehmedFrançois Maurel
Oct 24, 2002·Biochemical Pharmacology·Nicole A KratochwilPaul R Gerber
Nov 27, 1998·Progress in Biophysics and Molecular Biology·G Schneider, P Wrede
Aug 6, 1998·Current Opinion in Chemical Biology·L Weber
Oct 19, 2011·SAR and QSAR in Environmental Research·J SridharC L Klein Stevens
Jan 24, 2006·SAR and QSAR in Environmental Research·S-P KorhonenM Peräkylä
Mar 19, 2008·European Journal of Medicinal Chemistry·F A PashaYakub Beg
Mar 19, 2015·SAR and QSAR in Environmental Research·P AshrafiY Sun
Feb 7, 2016·Chemical Biology & Drug Design·Xinli DuanMing Lei
May 6, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Samina Kausar, Andre O Falcao
Mar 1, 2016·Journal of Cheminformatics·César R García-JacasLisset Cabrera-Leyva
Jul 23, 2004·Drug Metabolism and Disposition : the Biological Fate of Chemicals·Konstantin V BalakinTatiana Nikolskaya
May 22, 2008·The Journal of Physical Chemistry. a·Ernesto Estrada

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