Ring perception. A new algorithm for directly finding the smallest set of smallest rings from a connection table. - Bo Tao Fan; Annick Panaye; Jean-Pierre Doucet; Alain Barbu (J. Chem. Inf. Comput. Sci., 1993)

Topological approach of carbon-13 NMR spectral simulation: Application to fuzzy substructures. - Annick Panaye; Jean-Pierre Doucet; Bo Tao Fan (J. Chem. Inf. Comput. Sci., 1993)

Detection of Constitutionally Equivalent Sites from a Connection Table. - Bo Tao Fan; Alain Barbu; Annick Panaye; Jean-Pierre Doucet (J. Chem. Inf. Comput. Sci., 1996)

Geometric symmetry and chemical equivalence. - Bo Tao Fan; Annick Panaye; Jianhua Yao 002; Shengang Yuan; Jean-Pierre Doucet (Discrete Mathematical Chemistry, 1998)

Comment on "Isomorphism, Automorphism Partitioning, and Canonical Labeling Can Be Solved in Polynomial-Time for Molecular Graphs". - Bo Tao Fan; Annick Panaye; Jean-Pierre Doucet (J. Chem. Inf. Comput. Sci., 1999)

Use of Artificial Neural Networks to Predict the Gas Chromatographic Retention Index Data of Alkylbenzenes on Carbowax-20M. - Aixia Yan; Guimei Jiao; Zhide Hu; Bo Tao Fan (Comput. Chem., 2000)

Ring Perception: Proof of a Formula Calculating the Number of the Smallest Rings in Connected Graphs. - Michel Petitjean; Bo Tao Fan; Annick Panaye; Jean-Pierre Doucet (J. Chem. Inf. Comput. Sci., 2000)

Prediction of Enthalpy of Alkanes by the Use of Radial Basis Function Neural Networks. - Xiaojun Yao; Xiaoyun Zhang; Ruisheng Zhang; Mancang Liu; Zhide Hu; Bo Tao Fan (Comput. Chem., 2001)

Prediction of Programmed-temperature Retention Values of Naphthas by Wavelet Neural Networks. - Xiaoyun Zhang; Jianhua Qi; Ruisheng Zhang; Mancang Liu; Zhide Hu; Huifeng Xue; Bo Tao Fan (Comput. Chem., 2001)

SIRS-SS: A System for Simulating IR/Raman Spectra. 1. Substructure/Subspectrum Correlation. - Jianhua Yao 002; Bo Tao Fan; Jean-Pierre Doucet; Annick Panaye; Shengang Yuan; Jianfeng Li (J. Chem. Inf. Comput. Sci., 2001)

Development of a Quantitative Structure-property Relationship Model for Predicting the Electrophoretic Mobilities. - Qianfeng Li; Lijun Dong; Runping Jia; Xingguo Chen; Zhide Hu; Bo Tao Fan (Comput. Chem., 2002)

Radial Basis Function Neural Network Based QSPR for the Prediction of Critical Pressures of Substituted Benzenes. - Xiaojun Yao; Xiaoyun Zhang; Ruisheng Zhang; Mancang Liu; Zhide Hu; Bo Tao Fan (Comput. Chem., 2002)

Quantitative Prediction of Liquid Chromatography Retention of N-Benzylideneanilines Based on Quantum Chemical Parameters and Radial Basis Function Neural Network. - Y. H. Xiang; Mancang Liu; X. Y. Zhang; Ruisheng Zhang; Zhide Hu; Bo Tao Fan; Jean-Pierre Doucet; Annick Panaye (J. Chem. Inf. Comput. Sci., 2002)

SIRS-SS: A System for Simulating IR/Raman Spectra, 2. Procedures and Performance. - Jianhua Yao 002; Bo Tao Fan; Jean-Pierre Doucet; Annick Panaye; Jianfeng Li; Chuantao Sun; Shengang Yuan (J. Chem. Inf. Comput. Sci., 2002)

Diagnosing Breast Cancer Based on Support Vector Machines. - Huanxiang Liu; Ruisheng Zhang; Feng Luan; Xiaojun Yao; Mancang Liu; Zhide Hu; Bo Tao Fan (J. Chem. Inf. Comput. Sci., 2003)

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. - Huanxiang Liu; Ruisheng Zhang; Xiaojun Yao; Mancang Liu; Zhide Hu; Bo Tao Fan (J. Chem. Inf. Comput. Sci., 2003)

QSAR and classification models of a novel series of COX-2 selective inhibitors: 1, 5-diarylimidazoles based on support vector machines. - Huanxiang Liu; Ruisheng Zhang; Xiaojun Yao; Mancang Liu; Zhide Hu; Bo Tao Fan (J. Comput. Aided Mol. Des., 2004)

Quantitative Prediction of logk of Peptides in High-Performance Liquid Chromatography Based on Molecular Descriptors by Using the Heuristic Method and Support Vector Machine. - Huanxiang Liu; C. X. Xue; Ruisheng Zhang; Xiaojun Yao; Mancang Liu; Zhide Hu; Bo Tao Fan (J. Chem. Inf. Model., 2004)

Prediction of the Isoelectric Point of an Amino Acid Based on GA-PLS and SVMs. - Huanxiang Liu; Ruisheng Zhang; Xiaojun Yao; Mancang Liu; Zhide Hu; Bo Tao Fan (J. Chem. Inf. Model., 2004)

Study of the Quantitative Structure-Mobility Relationship of Carboxylic Acids in Capillary Electrophoresis Based on Support Vector Machines. - C. X. Xue; Ruisheng Zhang; Mancang Liu; Zhide Hu; Bo Tao Fan (J. Chem. Inf. Model., 2004)

Support Vector Machines-Based Quantitative Structure-Property Relationship for the Prediction of Heat Capacity. - C. X. Xue; Ruisheng Zhang; Huanxiang Liu; Mancang Liu; Zhide Hu; Bo Tao Fan (J. Chem. Inf. Model., 2004)

An Accurate QSPR Study of O-H Bond Dissociation Energy in Substituted Phenols Based on Support Vector Machines. - C. X. Xue; Ruisheng Zhang; Huanxiang Liu; Xiaojun Yao; Mancang Liu; Zhide Hu; Bo Tao Fan (J. Chem. Inf. Model., 2004)

QSAR Models for the Prediction of Binding Affinities to Human Serum Albumin Using the Heuristic Method and a Support Vector Machine. - C. X. Xue; Ruisheng Zhang; Huanxiang Liu; Xiaojun Yao; Mancang Liu; Zhide Hu; Bo Tao Fan (J. Chem. Inf. Model., 2004)

Comparative Study of QSAR/QSPR Correlations Using Support Vector Machines, Radial Basis Function Neural Networks, and Multiple Linear Regression. - Xiaojun Yao; Annick Panaye; Jean-Pierre Doucet; Ruisheng Zhang; Haifeng Chen; Mancang Liu; Zhide Hu; Bo Tao Fan (J. Chem. Inf. Model., 2004)

Diagnosing Anorexia Based on Partial Least Squares, Back Propagation Neural Network, and Support Vector Machines. - C. Y. Zhao; Ruisheng Zhang; Huanxiang Liu; C. X. Xue; S. G. Zhao; X. F. Zhou; Mancang Liu; Bo Tao Fan (J. Chem. Inf. Model., 2004)

Computational Studies and Drug Design for HIV-1 Reverse Transcriptase Inhibitors of 3′, 4′-di-O-(S)-camphanoyl-(+)-cis-Khellactone (DCK) Analogs. - Haifeng Chen; Bo Tao Fan; Chenyang Zhao; Lan Xie; Chun-Hong Zhao; Ting Zhou; Kuo-Hsiung Lee; Graham Allaway (J. Comput. Aided Mol. Des., 2005)

The prediction of human oral absorption for diffusion rate-limited drugs based on heuristic method and support vector machine. - Huanxiang Liu; Rongjing Hu; Ruisheng Zhang; Xiaojun Yao; Mancang Liu; Zhide Hu; Bo Tao Fan (J. Comput. Aided Mol. Des., 2005)

Prediction of the tissue/blood partition coefficients of organic compounds based on the molecular structure using least-squares support vector machines. - Huanxiang Liu; Xiaojun Yao; Ruisheng Zhang; Mancang Liu; Zhide Hu; Bo Tao Fan (J. Comput. Aided Mol. Des., 2005)

Prediction of standard Gibbs energies of the transfer of peptide anions from aqueous solution to nitrobenzene based on support vector machine and the heuristic method. - Feng Luan; Xiaoyun Zhang; Haixia Zhang; Ruisheng Zhang; Mancang Liu; Zhide Hu; Bo Tao Fan (J. Comput. Aided Mol. Des., 2006)

Benchmarking of Linear and Nonlinear Approaches for Quantitative Structure-Property Relationship Studies of Metal Complexation with Ionophores. - 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 (J. Chem. Inf. Model., 2006)

MolDiA: A Novel Molecular Diversity Analysis Tool, 1. Principles and Architecture. - Ana G. Maldonado; Jean-Pierre Doucet; Michel Petitjean; Bo Tao Fan (J. Chem. Inf. Model., 2007)