Xavier Fradera
Xavier Fradera
Modeling and Informatics, Merck & Co
Verified email at merck.com
TitleCited byYear
The Lewis model and beyond
X Fradera, MA Austen, RFW Bader
The Journal of Physical Chemistry A 103 (2), 304-314, 1999
8921999
The delocalization index as an electronic aromaticity criterion: application to a series of planar polycyclic aromatic hydrocarbons
J Poater, X Fradera, M Duran, M Sola
Chemistry–A European Journal 9 (2), 400-406, 2003
3532003
The calculation of electron localization and delocalization indices at the Hartree–Fock, density functional and post-Hartree–Fock levels of theory
J Poater, M Sola, M Duran, X Fradera
Theoretical Chemistry Accounts 107 (6), 362-371, 2002
1792002
Electron-pairing analysis from localization and delocalization indices in the framework of the atoms-in-molecules theory
X Fradera, J Poater, S Simon, M Duran, M Solà
Theoretical Chemistry Accounts 108 (4), 214-224, 2002
1662002
An insight into the local aromaticities of polycyclic aromatic hydrocarbons and fullerenes
J Poater, X Fradera, M Duran, M Sola
Chemistry–A European Journal 9 (5), 1113-1122, 2003
1362003
Similarity‐driven flexible ligand docking
X Fradera, RMA Knegtel, J Mestres
Proteins: Structure, Function, and Bioinformatics 40 (4), 623-636, 2000
1042000
Quantum molecular similarity measures (QMSM) as a natural way leading towards a theoretical foundation of quantitative structure-properties relationships (QSPR)
R Carbó, E Besalú, L Amat, X Fradera
Journal of mathematical chemistry 18 (2), 237-246, 1995
821995
Advances in molecular similarity
R Carbó-Dorca, PG Mezey
Elsevier, 1999
801999
Application of molecular quantum similarity to QSAR
X Fradera, L Amat, E Besalü, R Carbó‐Dorca
Quantitative Structure‐Activity Relationships 16 (1), 25-32, 1997
751997
On the electron-pair nature of the hydrogen bond in the framework of the atoms in molecules theory
J Poater, X Fradera, M Sola, M Duran, S Simon
Chemical physics letters 369 (1-2), 248-255, 2003
672003
Guided docking approaches to structure-based design and screening
X Fradera, J Mestres
Current topics in medicinal chemistry 4 (7), 687-700, 2004
652004
On quantum molecular similarity measures (QMSM) and indices (QMSI)
R Carbó, E Besalú, L Amat, X Fradera
Journal of Mathematical Chemistry 19 (1), 47-56, 1996
651996
Ligand-induced changes in the binding sites of proteins
X Fradera, X de la Cruz, CHTP Silva, JL Gelpí, FJ Luque, M Orozco
Bioinformatics 18 (7), 939-948, 2002
502002
New insights in chemical reactivity by means of electron pairing analysis
J Poater, M Solà, M Duran, X Fradera
The Journal of Physical Chemistry A 105 (10), 2052-2063, 2001
482001
Electron localization and delocalization in open‐shell molecules
X Fradera, M Solà
Journal of computational chemistry 23 (14), 1347-1356, 2002
422002
Effects of Solvation on the Pairing of Electrons in a Series of Simple Molecules and in the Menshutkin Reaction
J Poater, M Solà, M Duran, X Fradera
The Journal of Physical Chemistry A 105 (25), 6249-6257, 2001
412001
Quantum molecular similarity measures: Concepts, definitions and applications to QSAR
R Carbó-Dorca, E Besalú, L Amat, X Fradera
Advances in molecular similarity 1, 1-42, 1996
361996
The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron–electron interactions in molecules
X Fradera, M Duran, J Mestres
The Journal of chemical physics 107 (9), 3576-3583, 1997
341997
X-ray structures of the LXRα LBD in its homodimeric form and implications for heterodimer signaling
X Fradera, D Vu, O Nimz, R Skene, D Hosfield, R Wynands, AJ Cooke, ...
Journal of molecular biology 399 (1), 120-132, 2010
332010
Incorporating protein flexibility into docking and structure-based drug design
X Barril, X Fradera
Expert opinion on drug discovery 1 (4), 335-349, 2006
332006
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Articles 1–20