African Journal of
Pure and Applied Chemistry

  • Abbreviation: Afr. J. Pure Appl. Chem.
  • Language: English
  • ISSN: 1996-0840
  • DOI: 10.5897/AJPAC
  • Start Year: 2007
  • Published Articles: 368

Prediction of substituent types and positions on skeleton of eudesmane-type sesquiterpenes using generalized regression neural network (GRNN)

Alawode T. T.
  • Alawode T. T.
  • Department of Chemical Sciences, Federal University Otuoke, Bayelsa State, Nigeria.
  • Google Scholar
Alawode K. O.
  • Alawode K. O.
  • Department of Electrical and Electronic Engineering, Osun State University, Osogbo, Osun State, Nigeria.
  • Google Scholar

  •  Received: 22 April 2014
  •  Accepted: 18 June 2014
  •  Published: 31 July 2014


Aires-de-Sousa J, Hemmer M, Gasteiger J (2002). "Prediction of 1H NMR Chemical Shifts Using Neural Networks". Anal. Chem. 74(1):80-90.
Binev Y, Aires-de-Sousa J (2004). "Structure-Based Predictions of 1H NMR Chemical Shifts Using Feed-Forward Neural Networks". Chem. Inf. Comput. Sci. 44: 940-945.
Celikoglu HB, Cigizoglu HK (2007). Public transportation trip flow modeling with generalized regression neural networks. Adv Eng Softw. 38:71-79
Cigizoglu HK, Alp M (2005). Generalized regression neural network in modelling river sediment yield. Adv Eng Softw. 37:63-8.
Elyashberg ME, Blinov KA, Williams A J, Martirosian ER, Molodtsov SG (2002). Application of a new expert system for the structure elucidation of natural products from their 1D and 2D NMR data. J. Nat. Prod. 65: 693-703.

Fernandes MB, Scotti MT, Ferreira MJP, Emerenciano VP (2008). Use of self-organizing maps and molecular descriptors to predict the cytotoxic activity of sesquiterpene lactones. Eur. J. Med. Chem. 43:2197-2205.
Ferreira MJP, Oliveira FC, Rodrigues GV, Emerenciano VP (2004). 13C NMR Pattern Recognition of Guaiane Sesquiterpenes. Internet Electr. J. Mol. Des. 3(11): 737-749.
Fraser L, Mulholland DA (1999). A robust technique for group classification of the C-13 NMR spectra of natural products from Meliaceae. Fresenius J. Anal Chem. 365:631-634.
Hannan SA, Manza RR, Ramteke RJ (2010). Generalized Regression Neural Network and Radial Basis Function for Heart Disease Diagnosis. Int. J. Comput. Appl. 7(13):7-13.
Jang JSR. Sun CT, Mizutani E (1997). Neuro-fuzzy and soft computing: a computational approach to learning and machine intelligence, Prentice Hall, Upper Saddle River, New Jersey, USA; [Chapter 9]
Kim B, Lee DW, Parka KY, Choi SR, Choi S (2004). Prediction of plasma etching using a randomized generalized regression neural network. Vacuum 76:37-43.
Mahesh C, Kannan E, Saravanan MS (2014). Generalized regression neural network based expert system for hepatitis b diagnosis. J. Comput. Sci. 10(4):563-569
MATLAB and Statistics Toolbox Release (2009a). The MathWorks, Inc., Natick, Massachusetts, United States.
Meiler J, Kock M (2004). Novel Methods of Automated Structure Elucidation based on 13C NMR Spectroscopy. Magn. Reson. Chem. 42:1042-1045.

F.C. Oliveira, M.J.P. Ferreira, C.V. Núñeza, G.V. Rodriguez, V.P. Emerenciano (2000). 13C NMR spectroscopy of eudesmane sesquiterpenes. Prog. Nucl. Magn. Reson. Spectrosc. 37:1-45

Rodrigues GV, Campos IPA, Emerenciano VP (1997). Applications of artificial intelligence to structure determination of organic compounds **. Determination of groups attached to skeleton of natural products using 13C nuclear magnetic resonance spectroscopy. Spectroscopy pp. 191-200.
Rufino AA, Brant AJC, Santos JBO, Ferreira MJP, Emerenciano VP (2005). Simple Method for Identification of Aporphine Alkaloids from 13C NMR Data Using Artificial Neural Networks. J. Chem. Inf. Model. 45:645-651.
Schneider G, Wrede P (1998). Artificial neural networks for computer-based molecular design. Prog. Biophys. Mol. Biol. 70:175-222.
Scotti MT, Emerenciano V, Ferreira MJP, Scotti L, Stefani R, da Silva MS, Mendonça Junior FJB (2012). Self-Organizing Maps of Molecular Descriptors for Sesquiterpene Lactones and Their Application to the Chemotaxonomy of the Asteraceae Family. Molecules 17, 4684-4702.
Specht (1991). A General Regression Neural Network. IEEE Trans. Neural Netw. 2(6):568-576.
Strokov II, Lebedev KS (1999). Computer aided method for chemical structure elucidation using spectral databases and 13C NMR correlation tables. J. Chem. Inf. Comput. Sci. 39:659-665.
Sun G, Hoff SJ, Zelle BC, Nelson MA (2008). Development and comparison of Backpropagation and Generalized regression neural network models to predict diurnal and seasonal gas and pm10 Concentrations and emissions from swine buildings. Am. Soc. Agric. Biol. Eng. 51(2):685-694.
Wrede P, Landt O, Klages S, Faterni A, Hahn U, Schneider G (1998). Peptidase design aided by neural networks: biological activity of artificial signal peptidase I cleavage sites. Biochemistry 37:3588-3593.
Wu Q, Shi Y, Jia Z (2006). Eudesmane sesquiterpenoids from the Asteraceae family. Nat. Prod. Rep. 23:699-7134.
Yongquan H (2003). Evolutionary Algorithm as an Approach for Computer Assisted Structure Elucidation of Organic and Bioorganic Compounds. Ph.D Thesis. Max-Planck-Institute for Chemical Ecology and Friedrich-Schiller-University: Germany.