PMID: 11604042Oct 18, 2001Paper

Prediction of n-octanol/water partition coefficients from PHYSPROP database using artificial neural networks and E-state indices

Journal of Chemical Information and Computer Sciences
I V TetkoA E Villa

Abstract

A new method, ALOGPS v 2.0 (http://www.lnh.unil.ch/~itetko/logp/), for the assessment of n-octanol/water partition coefficient, log P, was developed on the basis of neural network ensemble analysis of 12 908 organic compounds available from PHYSPROP database of Syracuse Research Corporation. The atom and bond-type E-state indices as well as the number of hydrogen and non-hydrogen atoms were used to represent the molecular structures. A preliminary selection of indices was performed by multiple linear regression analysis, and 75 input parameters were chosen. Some of the parameters combined several atom-type or bond-type indices with similar physicochemical properties. The neural network ensemble training was performed by efficient partition algorithm developed by the authors. The ensemble contained 50 neural networks, and each neural network had 10 neurons in one hidden layer. The prediction ability of the developed approach was estimated using both leave-one-out (LOO) technique and training/test protocol. In case of interseries predictions, i.e., when molecules in the test and in the training subsets were selected by chance from the same set of compounds, both approaches provided similar results. ALOGPS performance was signific...Continue Reading

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Citations

Oct 19, 2005·Journal of Computer-aided Molecular Design·Igor V TetkoVolodymyr V Prokopenko
Nov 4, 2005·Journal of Computer-aided Molecular Design·Igor V TetkoTudor I Oprea
Dec 3, 2005·Journal of Computer-aided Molecular Design·Cristian BologaTudor I Oprea
Apr 8, 2010·Journal of Computer-aided Molecular Design·Pavel V Klimovich, David L Mobley
Oct 27, 2010·Molecular Imaging and Biology : MIB : the Official Publication of the Academy of Molecular Imaging·Ian R MacdonaldSultan Darvesh
Sep 27, 2003·Chemosphere·E BenfenatiM R Varì
Sep 5, 2003·Advanced Drug Delivery Reviews·Jyrki Taskinen, Jouko Yliruusi
Sep 5, 2003·Advanced Drug Delivery Reviews·Fumiyoshi Yamashita, Mitsuru Hashida
Apr 17, 2002·Toxicology·Christine L Russom
Nov 1, 2005·Drug Discovery Today·Igor V Tetko
Mar 26, 2013·SAR and QSAR in Environmental Research·J C DeardenG Fayet
Apr 7, 2012·Computational and Mathematical Methods in Medicine·Michael Lee BranhamThirumala Govender
Jan 8, 2008·Yakugaku zasshi : Journal of the Pharmaceutical Society of Japan·Yoshihiro Uesawa, Kiminori Mohri
Nov 5, 2014·BMC Complementary and Alternative Medicine·Haixing YangYonghua Wang
Jul 6, 2014·Expert Opinion on Drug Metabolism & Toxicology·Slobodan M Jankovic
Jul 6, 2010·International Journal of Pharmaceutics·Anja SchwankeMonika Schäfer-Korting
Sep 22, 2009·Toxicology in Vitro : an International Journal Published in Association with BIBRA·Simona Funar-TimofeiTakahiro Suzuki
Jun 21, 2008·Chemosphere·Melanie Kah, Colin D Brown
Aug 24, 2007·European Journal of Pharmaceutical Sciences : Official Journal of the European Federation for Pharmaceutical Sciences·Patrizia CrivoriItalo Poggesi
Aug 26, 2009·Chemical Biology & Drug Design·Si Yan LiaoKang Cheng Zheng
Aug 18, 2012·Journal of Biomedical Materials Research. Part a·Dany J Munoz-PintoMariah S Hahn
Sep 28, 2010·Environmental Toxicology and Chemistry·Mascha N RubachPaul J Van den Brink
Jul 19, 2006·Drug Discovery Today·Igor V TetkoGennadiy I Poda
Feb 18, 2006·Pharmacology & Therapeutics·Bernd W UrbanMartin Barann
Aug 2, 2011·Food and Chemical Toxicology : an International Journal Published for the British Industrial Biological Research Association·Carole Di GiorgioMichel De Méo
Jul 28, 2013·Water Research·Ralpho Rinaldo dos ReisEduardo Borges de Melo
May 17, 2003·Pain·Yukari SudohGing Kuo Wang
Sep 17, 2014·Journal of Environmental Science and Health. Part C, Environmental Carcinogenesis & Ecotoxicology Reviews·Antonio CassanoEmilio Benfenati

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