Xavier Fradera

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Miquel DuranInstitute of Computational Chemistry and Department of Chemistry, University of Girona (UdG)Verified email at udg.edu
Miquel Solà Puig (ORCID: 0000-0002-...University of Girona / Universitat de Girona (GRID grid.5319.e / ROR 01xdxns91)Verified email at udg.edu
Jordi Poater - ORCID: 0000-0002-081...Universitat de Barcelona (UB) & ICREAVerified email at ub.edu
Jordi MestresChemotargets SLVerified email at chemotargets.com
Ramon Carbó-Dorca CarréInstitute of Computational Chemistry Universitat de GironaVerified email at udg.edu
Charles LesburgOdyssey TherapeuticsVerified email at odysseytx.com
Emili BesalúUniversitat de GironaVerified email at udg.edu
Sílvia SimonProfessor at University of Girona, Institute of Computational Chemistry, Department of Chemistry and Chair of Scientific CultureVerified email at udg.edu
Joost UitdehaagCrossfire OncologyVerified email at crossfire-oncology.com
Richard F. W. BaderProfessor of chemistry, McMaster UniversityVerified email at sbu.ac.ir
Javier LuqueUniversity of Barcelona - Institut of BiomedicineVerified email at ub.edu
Jesus M. Ugalde. Prof. of ChemistryEuskal Herriko Unibertsitatea (UPV/EHU) and Donostia International Physics Center (DIPC)Verified email at ehu.eus
Modesto OrozcoProfessor of Biochemistry, Universtity of Barcelona and Group Leader IRB BarcelonaVerified email at irbbarcelona.org
Zoran RankovicInstitute of Cancer Research, LondonVerified email at icr.ac.uk
Brandon A. Vara, Ph.D.University of Pennsylvania, Merck & Co (MRL)Verified email at merck.com
Pedro SalvadorDepartment of Chemistry, Institut de Quimica Computacional i Catalisi, Universitat de GironaVerified email at udg.edu
Heidi M FergusonScientist, MerckVerified email at merck.com
Amy DotyAssociate Principal Scientist, Merck Research LabsVerified email at merck.com
Haiyan XuMerck & Co., Ic.Verified email at Merck.com
Andreas VerrasVerified email at schrodinger.com

Xavier Fradera

Computational Chemistry, Blueprint Medicines

Verified email at blueprintmedicines.com

Computational Chemistry Molecular Modelling Medicinal Chemistry kinases


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The Lewis model and beyond X Fradera, MA Austen, RFW Bader The Journal of Physical Chemistry A 103 (2), 304-314, 1999	1192	1999
The delocalization index as an electronic aromaticity criterion: application to a series of planar polycyclic aromatic hydrocarbons J Poater, X Fradera, M Duran, M Solà Chemistry–A European Journal 9 (2), 400-406, 2003	515	2003
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, 214-224, 2002	218	2002
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	211	2002
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	163	2003
Similarity‐driven flexible ligand docking X Fradera, RMA Knegtel, J Mestres Proteins: Structure, Function, and Bioinformatics 40 (4), 623-636, 2000	118	2000
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, 237-246, 1995	94	1995
On the electron-pair nature of the hydrogen bond in the framework of the atoms in molecules theory J Poater, X Fradera, M Solà, M Duran, S Simon Chemical physics letters 369 (1-2), 248-255, 2003	93	2003
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	82	1997
On quantum molecular similarity measures (QMSM) and indices (QMSI) R Carbó, E Besalú, L Amat, X Fradera Journal of Mathematical Chemistry 19, 47-56, 1996	81	1996
Guided docking approaches to structure-based design and screening X Fradera, J Mestres Current Topics in Medicinal Chemistry 4 (7), 687-700, 2004	72	2004
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	62	2010
Overview of methods and strategies for conducting virtual small molecule screening X Fradera, K Babaoglu Current protocols in chemical biology 9 (3), 196-212, 2017	59	2017
Discovery of potent and orally available bicyclo [1.1. 1] pentane-derived indoleamine-2, 3-dioxygenase 1 (IDO1) inhibitors Q Pu, H Zhang, L Guo, M Cheng, AC Doty, H Ferguson, X Fradera, ... ACS Medicinal Chemistry Letters 11 (8), 1548-1554, 2020	58	2020
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	58	2002
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	52	2001
Electron localization and delocalization in open‐shell molecules X Fradera, M Solà Journal of computational chemistry 23 (14), 1347-1356, 2002	46	2002
Identification and in vivo evaluation of liver X receptor β-selective agonists for the potential treatment of Alzheimer’s disease SJ Stachel, C Zerbinatti, MT Rudd, M Cosden, S Suon, KK Nanda, ... Journal of medicinal chemistry 59 (7), 3489-3498, 2016	45	2016
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	44	2001
Incorporating protein flexibility into docking and structure-based drug design X Barril, X Fradera Expert opinion on drug discovery 1 (4), 335-349, 2006	43	2006

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