2006 |
17 | EE | Xavier Gironés,
Robert Ponec:
Molecular Quantum Similarity Measures from Fermi Hole Densities: Modeling Hammett Sigma Constants.
Journal of Chemical Information and Modeling 46(3): 1388-1393 (2006) |
2005 |
16 | EE | Anna Gallegos,
Xavier Gironés:
Topological Quantum Similarity Indices Based on Fitted Densities: Theoretical Background and QSPR Application.
Journal of Chemical Information and Modeling 45(2): 321-326 (2005) |
2004 |
15 | EE | Xavier Gironés,
Ramon Carbó-Dorca:
TGSA-Flex: Extending the capabilities of the Topo-Geometrical superposition algorithm to handle flexible molecules.
Journal of Computational Chemistry 25(2): 153-159 (2004) |
2003 |
14 | EE | 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.
Journal of Chemical Information and Computer Sciences 43(4): 1143-1150 (2003) |
13 | EE | Xavier Gironés,
Ramon Carbó-Dorca:
Molecular Quantum Similarity-Based QSARs for Binding Affinities of Several Steroid Sets J. Chem. Inf. Comput. Sci. 42, 1185-1193 (2002)
Journal of Chemical Information and Computer Sciences 43(4): 1335-1336 (2003) |
12 | EE | Xavier Gironés,
Ramon Carbó-Dorca,
Robert Ponec:
Molecular Basis of LFER. Modeling of the Electronic Substituent Effect Using Fragment Quantum Self-Similarity Measures.
Journal of Chemical Information and Computer Sciences 43(6): 2033-2038 (2003) |
2002 |
11 | EE | Xavier Gironés,
Ramon Carbó-Dorca:
Using Molecular Quantum Similarity Measures under Stochastic Transformation To Describe Physical Properties of Molecular Systems.
Journal of Chemical Information and Computer Sciences 42(2): 317-325 (2002) |
10 | EE | Robert Ponec,
Xavier Gironés,
Ramon Carbó-Dorca:
Molecular Basis of Linear Free Energy Relationships. The Nature of Inductive Effect in Aliphatic Series.
Journal of Chemical Information and Computer Sciences 42(3): 564-570 (2002) |
9 | EE | Xavier Gironés,
Lluís Amat,
Ramon Carbó-Dorca:
Modeling Large Macromolecular Structures Using Promolecular Densities.
Journal of Chemical Information and Computer Sciences 42(4): 847-852 (2002) |
8 | EE | Xavier Gironés,
Ramon Carbó-Dorca:
Molecular Quantum Similarity-Based QSARs for Binding Affinities of Several Steroid Sets.
Journal of Chemical Information and Computer Sciences 42(5): 1185-1193 (2002) |
2001 |
7 | EE | Xavier Gironés,
David Robert,
Ramon Carbó-Dorca:
TGSA: A molecular superposition program based on topo-geometrical considerations.
Journal of Computational Chemistry 22(2): 255-263 (2001) |
6 | EE | Ana Gallegos Saliner,
David Robert,
Xavier Gironés,
Ramon Carbó-Dorca:
Structure-toxicity relationships of polycyclic aromatic hydrocarbons using molecular quantum similarity.
Journal of Computer-Aided Molecular Design 15(1): 67-80 (2001) |
5 | EE | Xavier Gironés,
Ana Gallegos Saliner,
Ramon Carbó-Dorca:
Antimalarial activity of synthetic 1, 2, 4-trioxanes and cyclic peroxy ketals, a quantum similarity study.
Journal of Computer-Aided Molecular Design 15(12): 1053-1063 (2001) |
2000 |
4 | EE | David Robert,
Xavier Gironés,
Ramon Carbó-Dorca:
Quantification of the Influence of Single-Point Mutations on Haloalkane Dehalogenase Activity: A Molecular Quantum Similarity Study.
Journal of Chemical Information and Computer Sciences 40(3): 839-846 (2000) |
3 | EE | Xavier Gironés,
Ana Gallegos Saliner,
Ramon Carbó-Dorca:
Modeling Antimalarial Activity: Application of Kinetic Energy Density Quantum Similarity Measures as Descriptors in QSAR.
Journal of Chemical Information and Computer Sciences 40(6): 1400-1407 (2000) |
2 | EE | Xavier Gironés,
Lluís Amat,
David Robert,
Ramon Carbó-Dorca:
Use of electron-electron repulsion energy as a molecular descriptor in QSAR and QSPR studies.
Journal of Computer-Aided Molecular Design 14(5): 477-485 (2000) |
1999 |
1 | EE | David Robert,
Xavier Gironés,
Ramon Carbó-Dorca:
Facet diagrams for quantum similarity data.
Journal of Computer-Aided Molecular Design 13(6): 597-610 (1999) |