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Quantitative Prediction of Liquid Chromatography Retention of N-Benzylideneanilines Based on Quantum Chemical Parameters and Radial Basis Function Neural Network.

Y. Xiang, M. Liu, X. Zhang, R. Zhang, Z. Hu, B. Fan, J. Doucet, and A. Panaye. Journal of Chemical Information and Computer Sciences, 42 (3): 592-597 (2002)

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Pierre Nacke University of Stuttgart

Dr. rer. nat. Pierre Eckold University of Stuttgart

Pierre Kuna University of Stuttgart

Jean-Noel Grad University of Stuttgart

Jean-Louis Hoslauer University of Stuttgart

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Simulation of infrared spectra: an infrared spectral simulation program (SIRS) which uses DARC topological substructures.J. Dubois, G. Mathieu, P. Peguet, A. Panaye, and J. Doucet. Journal of Chemical Information and Computer Sciences, 30 (3): 290-302 (1990)MolDiA: A Novel Molecular Diversity Analysis Tool, 1. Principles and Architecture.A. Maldonado, J. Doucet, M. Petitjean, and B. Fan. Journal of Chemical Information and Modeling, 47 (6): 2197-2207 (2007)Quantitative Prediction of Liquid Chromatography Retention of N-Benzylideneanilines Based on Quantum Chemical Parameters and Radial Basis Function Neural Network.Y. Xiang, M. Liu, X. Zhang, R. Zhang, Z. Hu, B. Fan, J. Doucet, and A. Panaye. Journal of Chemical Information and Computer Sciences, 42 (3): 592-597 (2002)13C NMR Chemical Shift Prediction of sp2 Carbon Atoms in Acyclic Alkenes Using Neural Networks.O. Ivanciuc, J. Rabine, D. Cabrol-Bass, A. Panaye, and J. Doucet. Journal of Chemical Information and Computer Sciences, 36 (4): 644-653 (1996)Comment on "Isomorphism, Automorphism Partitioning, and Canonical Labeling Can Be Solved in Polynomial-Time for Molecular Graphs".B. Fan, A. Panaye, and J. Doucet. Journal of Chemical Information and Computer Sciences, 39 (3): 630-631 (1999)Benchmarking of Linear and Nonlinear Approaches for Quantitative Structure-Property Relationship Studies of Metal Complexation with Ionophores.I. Tetko, V. Solov'ev, A. Antonov, X. Yao, J. Doucet, B. Fan, F. Hoonakker, D. Fourches, P. Jost, N. Lachiche and 1 other author(s). Journal of Chemical Information and Modeling, 46 (2): 808-819 (2006)SIRS-SS: A System for Simulating IR/Raman Spectra, 2. Procedures and Performance.J. Yao, B. Fan, J. Doucet, A. Panaye, J. Li, C. Sun, and S. Yuan. Journal of Chemical Information and Computer Sciences, 42 (2): 199-207 (2002)Neural networks and carbon-13 NMR shift prediction.J. Doucet, A. Panaye, E. Feuilleaubois, and P. Ladd. Journal of Chemical Information and Computer Sciences, 33 (3): 320-324 (1993)Grid stage modelling functions and molecular vector graphics.J. Dubois, S. Yue, and J. Doucet. The Visual Computer, 2 (6): 367-378 (1986)13C NMR Chemical Shift Prediction of the sp3 Carbon Atoms in the Position Relative to the Double Bond in Acyclic Alkenes.O. Ivanciuc, J. Rabine, D. Cabrol-Bass, A. Panaye, and J. Doucet. Journal of Chemical Information and Computer Sciences, 37 (3): 587-598 (1997)