Xavier Fradera

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

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Xavier Fradera

Computational Chemistry, Blueprint Medicines

Email verificata su blueprintmedicines.com

Computational Chemistry Molecular Modelling Medicinal Chemistry kinases


Titolo Ordina per citazioni Ordina per anno Ordina per titolo	Citata da Citata da	Anno
The Lewis model and beyond X Fradera, MA Austen, RFW Bader The Journal of Physical Chemistry A 103 (2), 304-314, 1999	1197	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	520	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	213	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	95	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	82	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	60	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
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	46	2016
Electron localization and delocalization in open‐shell molecules X Fradera, M Solà Journal of computational chemistry 23 (14), 1347-1356, 2002	46	2002
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
Discovery of amino-cyclobutarene-derived indoleamine-2, 3-dioxygenase 1 (IDO1) inhibitors for cancer immunotherapy H Zhang, K Liu, Q Pu, A Achab, MJ Ardolino, M Cheng, Y Deng, AC Doty, ... ACS medicinal chemistry letters 10 (11), 1530-1536, 2019	43	2019

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