2006 |
21 | 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 |
20 | 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) |
19 | EE | C. X. Xue,
Ruisheng Zhang,
H. X. Liu,
Mancang Liu,
Zhide Hu,
Bo Tao Fan:
Support Vector Machines-Based Quantitative Structure-Property Relationship for the Prediction of Heat Capacity.
Journal of Chemical Information and Modeling 44(4): 1267-1274 (2004) |
18 | EE | C. X. Xue,
Ruisheng Zhang,
H. X. Liu,
Xiaojun Yao,
Mancang Liu,
Zhide Hu,
Bo Tao Fan:
QSAR Models for the Prediction of Binding Affinities to Human Serum Albumin Using the Heuristic Method and a Support Vector Machine.
Journal of Chemical Information and Modeling 44(5): 1693-1700 (2004) |
17 | EE | H. X. Liu,
C. X. Xue,
Ruisheng Zhang,
Xiaojun Yao,
Mancang Liu,
Zhide Hu,
Bo Tao Fan:
Quantitative Prediction of logk of Peptides in High-Performance Liquid Chromatography Based on Molecular Descriptors by Using the Heuristic Method and Support Vector Machine.
Journal of Chemical Information and Modeling 44(6): 1979-1986 (2004) |
16 | EE | C. Y. Zhao,
Ruisheng Zhang,
H. X. Liu,
C. X. Xue,
S. G. Zhao,
X. F. Zhou,
Mancang Liu,
Bo Tao Fan:
Diagnosing Anorexia Based on Partial Least Squares, Back Propagation Neural Network, and Support Vector Machines.
Journal of Chemical Information and Modeling 44(6): 2040-2046 (2004) |
2003 |
15 | EE | H. X. Liu,
Ruisheng Zhang,
F. Luan,
X. J. Yao,
Mancang Liu,
Z. D. Hu,
Bo Tao Fan:
Diagnosing Breast Cancer Based on Support Vector Machines.
Journal of Chemical Information and Computer Sciences 43(3): 900-907 (2003) |
14 | EE | H. X. Liu,
Ruisheng Zhang,
X. J. Yao,
Mancang Liu,
Z. D. Hu,
Bo Tao Fan:
QSAR Study of Ethyl 2-[(3-Methyl-2, 5-dioxo(3-pyrrolinyl))amino]-4-(trifluoromethyl) pyrimidine-5-carboxylate: An Inhibitor of AP-1 and NF-B Mediated Gene Expression Based on Support Vector Machines.
Journal of Chemical Information and Computer Sciences 43(4): 1288-1296 (2003) |
2002 |
13 | EE | Xiaojun Yao,
Xiaoyun Zhang,
Ruisheng Zhang,
Mancang Liu,
Zhide Hu,
Bo Tao Fan:
Radial Basis Function Neural Network Based QSPR for the Prediction of Critical Pressures of Substituted Benzenes.
Computers & Chemistry 26(2): 159-169 (2002) |
12 | EE | Qianfeng Li,
Lijun Dong,
Runping Jia,
Xingguo Chen,
Zhide Hu,
Bo Tao Fan:
Development of a Quantitative Structure-property Relationship Model for Predicting the Electrophoretic Mobilities.
Computers & Chemistry 26(3): 245-251 (2002) |
11 | 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) |
10 | 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 |
9 | EE | Xiaoyun Zhang,
Jianhua Qi,
Ruisheng Zhang,
Mancang Liu,
Zhide Hu,
Huifeng Xue,
Bo Tao Fan:
Prediction of Programmed-temperature Retention Values of Naphthas by Wavelet Neural Networks.
Computers & Chemistry 25(2): 125-133 (2001) |
8 | EE | Xiaojun Yao,
Xiaoyun Zhang,
Ruisheng Zhang,
Mancang Liu,
Zhide Hu,
Bo Tao Fan:
Prediction of Enthalpy of Alkanes by the Use of Radial Basis Function Neural Networks.
Computers & Chemistry 25(5): 475-482 (2001) |
7 | 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 |
6 | EE | Aixia Yan,
Guimei Jiao,
Zhide Hu,
Bo Tao Fan:
Use of Artificial Neural Networks to Predict the Gas Chromatographic Retention Index Data of Alkylbenzenes on Carbowax-20M.
Computers & Chemistry 24(2): 171-179 (2000) |
5 | 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 |
4 | 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) |
1996 |
3 | 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 |
2 | 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) |
1 | 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) |