Results: 157
Alfonso Niño, Camelia Muñoz-Caro, Ramón Carbó-Dorca, Xavier Gironés
Rational modelling of the voltage-dependent K+ channel inactivation by aminopyridines
Biophysical Chemistry, 2003, 104, 417-427
DOI: 10.1016/S0301-4622(03)00030-9Keywords: Molecular similarity
Lluís Amat, Ramon Carbó-Dorca, David L. Cooper, Neil L. Allan
Classification of reaction pathways via momentum–space and quantum molecular similarity measures
Chemical Physics Letters, 2003, 367, 207-213
DOI: 10.1016/S0009-2614(02)01701-3Keywords: Molecular similarity
Ramon Carbó-Dorca
Applications of inward matrix products and matrix wave functions to Hückel MO theory, Slater extended wave functions, spin extended functions, and Hartree method
Int. J. Quantum Chem., 2003, 91, 607-617
DOI: 10.10027qua.10464Keywords: Molecular similarity
Patrick Bultinck, Tom Kuppens, Xavier Gironés, Ramon Carbó-Dorca
Quantum Similarity Superposition Algorithm (QSSA): A Consistent Scheme for Molecular Alignment and Molecular Similarity Based on Quantum Chemistry
J. Chem. Inf. Comput. Sci., 2003, 43, 1143-1150
DOI: 10.1021/ci0340153Keywords: Molecular similarity
Ana Gallegos Saliner, Lluís Amat, Ramon Carbó-Dorca, T. Wayne Schultz, Mark T. D. Cronin
Molecular Quantum Similarity Analysis of Estrogenic Activity
J. Chem. Inf. Comput. Sci., 2003, 43, 1166-1176
DOI: 10.1021/ci034014aKeywords: Molecular similarity
Patrick Bultinck, Ramon Carbó-Dorca, Christian Van Alsenoy
Quality of Approximate Electron Densities and Internal Consistency of Molecular Alignment Algorithms in Molecular Quantum Similarity
J. Chem. Inf. Comput. Sci., 2003, 43, 1208-1217
DOI: 10.1021/ci034060aKeywords: Molecular similarity
Patrick Bultinck, Ramon Carbó-Dorca
Molecular Quantum Similarity Matrix Based Clustering of Molecules Using Dendrograms
J. Chem. Inf. Comput. Sci., 2003, 43, 170-177
DOI: 10.1021/ci025602bKeywords: Molecular similarity
Xavier Gironés, Ramon Carbó-Dorca, Robert Ponec
Molecular Basis of LFER. Modeling of the Electronic Substituent Effect Using Fragment Quantum Self-Similarity Measures
J. Chem. Inf. Comput. Sci., 2003, 43, 2033-2038
DOI: 10.1021/ci020050iKeywords: Molecular similarity
Patrick Bultinck, Wilfried Langenaeker, Ramon Carbó-Dorca, Jan P. Tollenaere
Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method
J. Chem. Inf. Comput. Sci., 2003, 43, 422-428
DOI: 10.1021/ci0255883Keywords: Molecular similarity
Robert Ponec, Gleb Yuzhakov, Ramon Carbó-Dorca
Chemical structures from the analysis of domain-averaged Fermi holes: Multiple metalmetal bonding in transition metal compounds
J. Comput. Chem., 2003, 24, 1829-1838
DOI: 10.1002/jcc.10322Keywords: Molecular similarity