X. Fradera

发表

Incorporating protein flexibility into docking and structure-based drug design

X. Barril, X. Fradera, 2006, Expert opinion on drug discovery.

Quantum molecular similarity measures (QMSM) and the atomic shell approximation (ASA)

R. Carbó-Dorca, Lluís Amat, X. Fradera, 1996 .

6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors.

Joost C. M. Uitdehaag, X. Fradera, Z. Rankovic, 2010, Bioorganic & medicinal chemistry letters.

Atomic transferability within the exchange‐correlation density

J. Mestres, X. Fradera, M. Duran, 2000 .

Quantum molecular similarity measures

R. Carbó-Dorca, E. Besalú, Lluís Amat, 1996 .

High-resolution crystal structures of factor XIa coagulation factor in complex with nonbasic high-affinity synthetic inhibitors.

X. Fradera, S. Krapp, A. Jestel, 2012, Acta crystallographica. Section F, Structural biology and crystallization communications.

Discovery of Diaminopyrimidine Carboxamide HPK1 Inhibitors as Preclinical Immunotherapy Tool Compounds.

X. Fradera, Haiyan Xu, M. Bittinger, 2021, ACS medicinal chemistry letters.

1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors: separation of desired cellular activity from undesired tissue accumulation through optimization of basic nitrogen pka.

X. Fradera, D. J. Bennett, P. Jones, 2011, Bioorganic & medicinal chemistry letters.

Projected Dose Optimization of Amino- and Hydroxypyrrolidine Purine PI3Kδ Immunomodulators.

M. Altman, X. Fradera, Hongshi Yu, 2021, Journal of medicinal chemistry.

Optimization of Versatile Oxindoles as Selective PI3Kδ Inhibitors.

M. Augustin, X. Fradera, Karin M. Otte, 2020, ACS medicinal chemistry letters.

Structure Overhaul Affords a Potent Purine PI3Kδ Inhibitor with Improved Tolerability.

T. Fischmann, M. Altman, X. Fradera, 2019, Journal of medicinal chemistry.

Oxetane Promise Delivered: Discovery of Long-Acting IDO1 Inhibitors Suitable for Q3W Oral or Parenteral Dosing.

Theodore A. Martinot, Yongxin Han, N. Solban, 2022, Journal of medicinal chemistry.

Dioxo-triazines as a novel series of cathepsin K inhibitors.

X. Fradera, Z. Rankovic, J. Uitdehaag, 2010, Bioorganic & medicinal chemistry letters.

Design and optimization of a series of novel 2-cyano-pyrimidines as cathepsin K inhibitors.

X. Fradera, Z. Rankovic, J. Uitdehaag, 2010, Bioorganic & medicinal chemistry letters.

Comparison of quantum similarity measures derived from one-electron, intracule, and extracule densities

J. Mestres, X. Fradera, M. Duran, 1999 .

Repurposing a Histamine Detection Platform for High-Throughput Screening of Histidine Decarboxylase

Yongxin Han, X. Fradera, Y. Juang, 2018, SLAS discovery : advancing life sciences R & D.

Aminoimidazo[1,2-a]pyridines: regioselective synthesis of substituted imidazonaphthyridines, azacarbolines and cyclazines

X. Fradera, J. Chezal, E. Moreau, 2002 .

Strategic Incorporation of Polarity in Heme-Displacing Inhibitors of Indoleamine-2,3-dioxygenase-1 (IDO1).

Patrick J. Curran, Mee Ra Heo, M. Augustin, 2020, ACS medicinal chemistry letters.

Electron pairing analysis of the Fischer-type chromium–carbene complexes (CO)5CrC(X)R (X=H, OH, OCH3, NH2, NHCH3 and R=H, CH3, CHCH2, Ph, CCH )

X. Fradera, M. Solà, M. Duran, 2003 .

Discovery of Amino-cyclobutarene-derived Indoleamine-2,3-dioxygenase 1 (IDO1) Inhibitors for Cancer Immunotherapy.

Theodore A. Martinot, Michael J. Ardolino, Xiao Wang, 2019, ACS medicinal chemistry letters.

Molecular dynamics study of 2rotaxanes: influence of solvation and cation on co-conformation.

F. J. Luque, Modesto Orozco, Xavier Fradera, 2003, The Journal of organic chemistry.

Identification and in Vivo Evaluation of Liver X Receptor β-Selective Agonists for the Potential Treatment of Alzheimer's Disease.

K. K. Nanda, M. Rudd, J. Uslaner, 2016, Journal of medicinal chemistry.

The Lewis Model and Beyond

Xavier Fradera, R. Bader, X. Fradera, 1999 .

Discovery and optimization of heteroaryl piperazines as potent and selective PI3Kδ inhibitors.

M. Augustin, X. Fradera, A. Bass, 2019, Bioorganic & medicinal chemistry letters.

Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations

Emili Besalú, Xavier Fradera, Miquel Solà, 1996 .

Diminishing GSH-Adduct Formation of Tricyclic Diazepine-based Mutant IDH1 Inhibitors.

Matthew L. Maddess, Y. Liu, X. Fradera, 2022, ACS medicinal chemistry letters.

The topological features of the intracule density of the uniform electron gas

R. J. Boyd, X. Fradera, C. Sarasola, 1999 .

Structural insights on ligand recognition at the human leukotriene B4 receptor 1

V. Katritch, G. Han, V. Cherezov, 2021, Nature Communications.

Carbamate and N-Pyrimidine Mitigate Amide Hydrolysis: Structure-Based Drug Design of Tetrahydroquinoline IDO1 Inhibitors.

Patrick J. Curran, Theodore A. Martinot, Yongxin Han, 2021, ACS medicinal chemistry letters.

4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important.

X. Fradera, J. Uitdehaag, D. J. Bennett, 2010, Bioorganic & medicinal chemistry letters.

2-Phenyl-9H-purine-6-carbonitrile derivatives as selective cathepsin S inhibitors.

X. Fradera, Z. Rankovic, J. Uitdehaag, 2010, Bioorganic & medicinal chemistry letters.

Trifluoromethylphenyl as P2 for ketoamide-based cathepsin S inhibitors.

X. Fradera, Z. Rankovic, J. Uitdehaag, 2010, Bioorganic & medicinal chemistry letters.

Discovery of MK-4688: an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction.

G. Scapin, M. Altman, X. Fradera, 2021, Journal of medicinal chemistry.

Design of selective PI3Kδ inhibitors using an iterative scaffold-hopping workflow.

M. Augustin, M. Altman, X. Fradera, 2019, Bioorganic & medicinal chemistry letters.

Electron-electron counterbalance density for molecules: Exchange and correlation effects

X. Fradera, E. Valderrama, J. Ugalde, 2001 .

The delocalization index as an electronic aromaticity criterion: application to a series of planar polycyclic aromatic hydrocarbons.

Xavier Fradera, Miquel Solà, Jordi Poater, 2003, Chemistry.

A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components

X. Fradera, P. Salvador, M. Duran, 2002 .

X-ray structures of the LXRalpha LBD in its homodimeric form and implications for heterodimer signaling.

Ross McGuire, Robert Wynands, Xavier Fradera, 2010, Journal of molecular biology.

Ligand-induced changes in the binding sites of proteins

F. Javier Luque, F. J. Luque, Modesto Orozco, 2002, Bioinform..

Structure Overhaul Affords a Potent Purine PI3K delta Inhibitor with Improved Tolerability.

T. Fischmann, X. Fradera, T. Guzi, 2019 .

Development of High-Throughput Assays for Evaluation of Hematopoietic Progenitor Kinase 1 Inhibitors

I. Kariv, X. Chai, X. Fradera, 2020, SLAS discovery : advancing life sciences R & D.

Discovery of Potent and Orally Available Bicyclo[1.1.1]pentane-Derived Indoleamine-2,3-dioxygenase 1 (IDO1) Inhibitors.

Yongxin Han, N. Solban, X. Fradera, 2020, ACS medicinal chemistry letters.

Comparative electronic analysis between hydrogen transfers in the CH4/CH3+, CH4/CH3, and CH4/CH3- systems: on the electronic nature of the hydrogen (H-, H, H+) being transferred. II. Analysis of electron-pair interactions from intracule and extracule densities

J. Mestres, X. Fradera, M. Duran, 2000 .

The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron–electron interactions in molecules

J. Mestres, X. Fradera, M. Duran, 1997 .

The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions

J. Mestres, X. Fradera, M. Duran, 2000 .

Electron localization and delocalization in open‐shell molecules

Xavier Fradera, Miquel Solà, X. Fradera, 2002, J. Comput. Chem..

The calculation of electron localization and delocalization indices at the Hartree–Fock, density functional and post-Hartree–Fock levels of theory

Xavier Fradera, Miquel Solà, Jordi Poater, 2002 .

Electron-pairing analysis from localization and delocalization indices in the framework of the atoms-in-molecules theory

X. Fradera, M. Solà, M. Duran, 2002 .

Second-order quantum similarity measures from intracule and extracule densities

J. Mestres, X. Fradera, M. Duran, 1998 .

The Discovery of 3-((4-Chloro-3-methoxyphenyl)amino)-1-((3R,4S)-4-cyanotetrahydro-2H-pyran-3-yl)-1H-pyrazole-4-carboxamide, a Highly Ligand Efficient and Efficacious Janus Kinase 1 Selective Inhibitor with Favorable Pharmacokinetic Properties.

Duan Liu, J. Klappenbach, X. Fradera, 2017, Journal of medicinal chemistry.

Discovery of a new series of PI3K-δ inhibitors from Virtual Screening.

M. Augustin, M. Altman, X. Fradera, 2021, Bioorganic & medicinal chemistry letters.

An insight into the local aromaticities of polycyclic aromatic hydrocarbons and fullerenes.

X. Fradera, M. Solà, M. Duran, 2003, Chemistry.

Overview of Methods and Strategies for Conducting Virtual Small Molecule Screening

Kerim Babaoglu, Xavier Fradera, X. Fradera, 2017, Current protocols in chemical biology.

Identification of Potent Reverse Indazole Inhibitors for HPK1.

X. Fradera, Haiyan Xu, M. Bittinger, 2021, ACS medicinal chemistry letters.

On the electron-pair nature of the hydrogen bond in the framework of the atoms in molecules theory

X. Fradera, M. Solà, M. Duran, 2003 .

Quantum molecular similarity measures (QMSM) as a natural way leading towards a theoretical foundation of quantitative structure-properties relationships (QSPR)

Emili Besalú, Xavier Fradera, Ramon Carbó, 1995 .

Guided docking approaches to structure-based design and screening.

Jordi Mestres, Xavier Fradera, J. Mestres, 2004, Current topics in medicinal chemistry.

Performance of multiple docking and refinement methods in the pose prediction D3R prospective Grand Challenge 2016

Andreas Verras, Xavier Fradera, Hongwu Wang, 2017, Journal of Computer-Aided Molecular Design.

Atomic transferability within the exchange-correlation density

Jordi Mestres, Xavier Fradera, Miquel Duran, 2000, J. Comput. Chem..

APPLICATION OF MOLECULAR QUANTUM SIMILARITY TO QSAR

Emili Besalú, Xavier Fradera, Ramon Carbó-Dorca, 1997 .

X Fradera, R M Knegtel, J Mestres, 2000, Proteins.

Effects of Solvation on the Pairing of Electrons in a Series of Simple Molecules and in the Menshutkin Reaction

X. Fradera, M. Solà, Jordi Poater, 2001 .

Second‐order atomic Fukui indices from the electron‐pair density in the framework of the atoms in molecules theory

Xavier Fradera, Miquel Solà, X. Fradera, 2004, J. Comput. Chem..

Workflows and performances in the ranking prediction of 2016 D3R Grand Challenge 2: lessons learned from a collaborative effort

Yuan Hu, Andreas Verras, Hongwu Wang, 2017, Journal of Computer-Aided Molecular Design.

Effect of basis set superposition error on the electron density of molecular complexes

X. Fradera, P. Salvador, M. Duran, 2000 .

Molecular Dynamics Study of [2]Rotaxanes: Influence of Solvation and Cation on Co-conformation.

Bradley D. Smith, M. Orozco, M. Márquez, 2003 .

Unsupervised guided docking of covalently bound ligands

Jordi Mestres, Xavier Fradera, Jasmit Kaur, 2004, J. Comput. Aided Mol. Des..