Grid stage modelling functions and molecular vector graphics. - Jacques-Emile Dubois; S. Y. Yue; Jean-Pierre Doucet (Vis. Comput., 1986)

Simulation of infrared spectra: an infrared spectral simulation program (SIRS) which uses DARC topological substructures. - Jacques-Emile Dubois; G. Mathieu; P. Peguet; Annick Panaye; Jean-Pierre Doucet (J. Chem. Inf. Comput. Sci., 1990)

Neural networks and carbon-13 NMR shift prediction. - Jean-Pierre Doucet; Annick Panaye; E. Feuilleaubois; P. Ladd (J. Chem. Inf. Comput. Sci., 1993)

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)

13C NMR Chemical Shift Prediction of sp2 Carbon Atoms in Acyclic Alkenes Using Neural Networks. - Ovidiu Ivanciuc; Jean-Pierre Rabine; Daniel Cabrol-Bass; Annick Panaye; Jean-Pierre Doucet (J. Chem. Inf. Comput. Sci., 1996)

13C NMR Chemical Shift Prediction of the sp3 Carbon Atoms in the Position Relative to the Double Bond in Acyclic Alkenes. - Ovidiu Ivanciuc; Jean-Pierre Rabine; Daniel Cabrol-Bass; Annick Panaye; Jean-Pierre Doucet (J. Chem. Inf. Comput. Sci., 1997)

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)

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)

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)

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)

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)

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)