2006 |
15 | EE | Igor V. Tetko,
Vitaly P. Solov'ev,
Alexey V. Antonov,
Xiaojun Yao,
Jean-Pierre Doucet,
Bo Tao Fan,
Frank Hoonakker,
Denis Fourches,
Piere Jost,
Nicolas Lachiche,
Alexandre Varnek:
Benchmarking of Linear and Nonlinear Approaches for Quantitative Structure-Property Relationship Studies of Metal Complexation with Ionophores.
Journal of Chemical Information and Modeling 46(2): 808-819 (2006) |
2004 |
14 | EE | Xiaojun Yao,
Annick Panaye,
Jean-Pierre Doucet,
Ruisheng Zhang,
Haifeng Chen,
Mancang Liu,
Zhide Hu,
Bo Tao Fan:
Comparative Study of QSAR/QSPR Correlations Using Support Vector Machines, Radial Basis Function Neural Networks, and Multiple Linear Regression.
Journal of Chemical Information and Modeling 44(4): 1257-1266 (2004) |
2002 |
13 | EE | Jianhua Yao,
Bo Tao Fan,
Jean-Pierre Doucet,
Annick Panaye,
Jianfeng Li,
Chuantao Sun,
Shengang Yuan:
SIRS-SS: A System for Simulating IR/Raman Spectra, 2. Procedures and Performance.
Journal of Chemical Information and Computer Sciences 42(2): 199-207 (2002) |
12 | EE | Y. H. Xiang,
Mancang Liu,
X. Y. Zhang,
Ruisheng Zhang,
Z. D. Hu,
Bo Tao Fan,
Jean-Pierre Doucet,
Annick Panaye:
Quantitative Prediction of Liquid Chromatography Retention of N-Benzylideneanilines Based on Quantum Chemical Parameters and Radial Basis Function Neural Network.
Journal of Chemical Information and Computer Sciences 42(3): 592-597 (2002) |
2001 |
11 | EE | Jianhua Yao,
Bo Tao Fan,
Jean-Pierre Doucet,
Annick Panaye,
Shengang Yuan,
Jianfeng Li:
SIRS-SS: A System for Simulating IR/Raman Spectra. 1. Substructure/Subspectrum Correlation.
Journal of Chemical Information and Computer Sciences 41(4): 1046-1052 (2001) |
2000 |
10 | EE | Michel Petitjean,
Bo Tao Fan,
Annick Panaye,
Jean-Pierre Doucet:
Ring Perception: Proof of a Formula Calculating the Number of the Smallest Rings in Connected Graphs.
Journal of Chemical Information and Computer Sciences 40(4): 1015-1017 (2000) |
1999 |
9 | EE | Bo Tao Fan,
Annick Panaye,
Jean-Pierre Doucet:
Comment on "Isomorphism, Automorphism Partitioning, and Canonical Labeling Can Be Solved in Polynomial-Time for Molecular Graphs".
Journal of Chemical Information and Computer Sciences 39(3): 630-631 (1999) |
1997 |
8 | EE | Ovidiu Ivanciuc,
Jean-Pierre Rabine,
Daniel Cabrol-Bass,
Annick Panaye,
Jean-Pierre Doucet:
13C NMR Chemical Shift Prediction of the sp3 Carbon Atoms in the Position Relative to the Double Bond in Acyclic Alkenes.
Journal of Chemical Information and Computer Sciences 37(3): 587-598 (1997) |
1996 |
7 | EE | Ovidiu Ivanciuc,
Jean-Pierre Rabine,
Daniel Cabrol-Bass,
Annick Panaye,
Jean-Pierre Doucet:
13C NMR Chemical Shift Prediction of sp2 Carbon Atoms in Acyclic Alkenes Using Neural Networks.
Journal of Chemical Information and Computer Sciences 36(4): 644-653 (1996) |
6 | EE | Bo Tao Fan,
Alain Barbu,
Annick Panaye,
Jean-Pierre Doucet:
Detection of Constitutionally Equivalent Sites from a Connection Table.
Journal of Chemical Information and Computer Sciences 36(4): 654-659 (1996) |
1993 |
5 | EE | Annick Panaye,
Jean-Pierre Doucet,
Bo Tao Fan:
Topological approach of carbon-13 NMR spectral simulation: Application to fuzzy substructures.
Journal of Chemical Information and Computer Sciences 33(2): 258-265 (1993) |
4 | EE | Jean-Pierre Doucet,
Annick Panaye,
E. Feuilleaubois,
P. Ladd:
Neural networks and carbon-13 NMR shift prediction.
Journal of Chemical Information and Computer Sciences 33(3): 320-324 (1993) |
3 | EE | Bo Tao Fan,
Annick Panaye,
Jean-Pierre Doucet,
Alain Barbu:
Ring perception. A new algorithm for directly finding the smallest set of smallest rings from a connection table.
Journal of Chemical Information and Computer Sciences 33(5): 657-662 (1993) |
1990 |
2 | EE | Jacques-Emile Dubois,
G. Mathieu,
P. Peguet,
Annick Panaye,
Jean-Pierre Doucet:
Simulation of infrared spectra: an infrared spectral simulation program (SIRS) which uses DARC topological substructures.
Journal of Chemical Information and Computer Sciences 30(3): 290-302 (1990) |
1986 |
1 | | Jacques-Emile Dubois,
S. Y. Yue,
Jean-Pierre Doucet:
Grid stage modelling functions and molecular vector graphics.
The Visual Computer 2(6): 367-378 (1986) |