Francisco Javier Luque (F Javier Luque, Franciso Javier Luque)

Scopus Author ID ResearcherID Loop profile ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 57

Top Topics

Molecular Dynamics Simulations

Human Serum Albumin

Amyotrophic Lateral Sclerosis

Top Venues

Journal of chemical information and modeling

Journal of medicinal chemistry

Journal of computer-aided molecular design

Molecules (Basel, Switzerland)

This page only lists publications with an associated author ORCID identifier.

Publications

Francisco Javier Luque, Diego Muñoz-Torrero
Acetylcholinesterase: A Versatile Template to Coin Potent Modulators of Multiple Therapeutic Targets. Accounts of chemical research (2024)
Javier Vázquez, Ricardo García, Paula Llinares, Francisco Javier Luque, Enric Herrero
On the relevance of query definition in the performance of 3D ligand-based virtual screening. Journal of computer-aided molecular design 38 (1) (2024)
Javier Vázquez, Ricardo García, Paula Llinares, Francisco Javier Luque, Enric Herrero
On the relevance of query definition in the performance of 3D ligand-based virtual screening. Journal of computer-aided molecular design 38 (1) (2024)
Javier Vázquez, Ricardo García, Paula Llinares, Francisco Javier Luque, Enric Herrero
On the relevance of query definition in the performance of 3D ligand-based virtual screening. Journal of computer-aided molecular design 38 (1) (2024)
Javier Vázquez, Ricardo García, Paula Llinares, Francisco Javier Luque, Enric Herrero
On the relevance of query definition in the performance of 3D ligand-based virtual screening. Journal of computer-aided molecular design 38 (1) (2024)
Francisco Javier Luque, Diego Muñoz-Torrero
Acetylcholinesterase: A Versatile Template to Coin Potent Modulators of Multiple Therapeutic Targets. Accounts of chemical research (2024)
William J Zamora, Antonio Viayna, Silvana Pinheiro, Carles Curutchet, Laia Bisbal, Rebeca Ruiz, Clara Ràfols, Francisco Javier Luque
Prediction of toluene/water partition coefficients in the SAMPL9 blind challenge: assessment of machine learning and IEF-PCM/MST continuum solvation models. Physical chemistry chemical physics : PCCP (2023)
Javier Vázquez, Tiziana Ginex, Albert Herrero, Christophe Morisseau, Bruce D Hammock, Francisco Javier Luque
Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits. Journal of chemical information and modeling (2023)
Aitor Valdivia, Francisco Javier Luque, Salomé Llabrés
Binding of Cholesterol to the N-Terminal Domain of the NPC1L1 Transporter: Analysis of the Epimerization-Related Binding Selectivity and Loop Mutations. Journal of chemical information and modeling 64 (1) (2023)
Aitor Valdivia, Francisco Javier Luque, Salomé Llabrés
Binding of Cholesterol to the N-Terminal Domain of the NPC1L1 Transporter: Analysis of the Epimerization-Related Binding Selectivity and Loop Mutations. Journal of chemical information and modeling (2023)
Javier Vázquez, Tiziana Ginex, Albert Herrero, Christophe Morisseau, Bruce D Hammock, Francisco Javier Luque
Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits. Journal of chemical information and modeling 63 (10) (2023)
Javier Vázquez, Tiziana Ginex, Albert Herrero, Christophe Morisseau, Bruce D Hammock, Francisco Javier Luque
Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits. Journal of chemical information and modeling 63 (10) (2023)
Aitor Valdivia, Francisco Javier Luque, Salomé Llabrés
Binding of Cholesterol to the N-Terminal Domain of the NPC1L1 Transporter: Analysis of the Epimerization-Related Binding Selectivity and Loop Mutations. Journal of chemical information and modeling 64 (1) (2023)
Aitor Valdivia, Francisco Javier Luque, Salomé Llabrés
Binding of Cholesterol to the N-Terminal Domain of the NPC1L1 Transporter: Analysis of the Epimerization-Related Binding Selectivity and Loop Mutations. Journal of chemical information and modeling 64 (1) (2023)
Aitor Valdivia, Francisco Javier Luque, Salomé Llabrés
Binding of Cholesterol to the N-Terminal Domain of the NPC1L1 Transporter: Analysis of the Epimerization-Related Binding Selectivity and Loop Mutations. Journal of chemical information and modeling 64 (1) (2023)
Xiangyi Jiang, Jing Li, Antonio Viayna, Francisco Javier Luque, Molly Woodson, Lanlan Jing, Shenghua Gao, Fabao Zhao, Minghui Xie, Karoly Toth, John Tavis, Ann E Tollefson, Xinyong Liu, Peng Zhan
Identification of novel 1,2,3-triazole isatin derivatives as potent SARS-CoV-2 3CLpro inhibitors via click-chemistry-based rapid screening. RSC medicinal chemistry 14 (10) (2023)
Aitor Valdivia, Francisco Javier Luque, Salomé Llabrés
Binding of Cholesterol to the N-Terminal Domain of the NPC1L1 Transporter: Analysis of the Epimerization-Related Binding Selectivity and Loop Mutations. Journal of chemical information and modeling 64 (1) (2023)
Irene Álvarez-Berbel, Alba Espargaró, Antonio Viayna, Ana Belén Caballero, Maria Antònia Busquets, Patrick Gámez, Francisco Javier Luque, Raimon Sabatè
Three to Tango: Inhibitory Effect of Quercetin and Apigenin on Acetylcholinesterase, Amyloid-β Aggregation and Acetylcholinesterase-Amyloid Interaction. Pharmaceutics 14 (11) (2022)
Carmine Marco Morgillo, Antonio Lupia, Alessandro Deplano, Luciano Pirone, Bianca Fiorillo, Emilia Maria Pedone, Francisco Javier Luque, Valentina Onnis, Federica Moraca, Bruno Catalanotti
Molecular Basis for Non-Covalent, Non-Competitive FAAH Inhibition. International journal of molecular sciences 23 (24) (2022)
Carmine Marco Morgillo, Antonio Lupia, Alessandro Deplano, Luciano Pirone, Bianca Fiorillo, Emilia Maria Pedone, Francisco Javier Luque, Valentina Onnis, Federica Moraca, Bruno Catalanotti
Molecular Basis for Non-Covalent, Non-Competitive FAAH Inhibition. International journal of molecular sciences 23 (24) (2022)
Carmine Marco Morgillo, Antonio Lupia, Alessandro Deplano, Luciano Pirone, Bianca Fiorillo, Emilia Maria Pedone, Francisco Javier Luque, Valentina Onnis, Federica Moraca, Bruno Catalanotti
Molecular Basis for Non-Covalent, Non-Competitive FAAH Inhibition. International journal of molecular sciences 23 (24) (2022)
Filippo Basagni, Marina Naldi, Tiziana Ginex, Francisco Javier Luque, Francesca Fagiani, Cristina Lanni, Matteo Iurlo, Massimo Marcaccio, Anna Minarini, Manuela Bartolini, Michela Rosini
Inhibition of β-Amyloid Aggregation in Alzheimer's Disease: The Key Role of (Pro)electrophilic Warheads. ACS medicinal chemistry letters 13 (11) (2022)
Susana Amézqueta, José Luís Beltrán, Anna Maria Bolioli, Lluís Campos-Vicens, Francisco Javier Luque, Clara Ràfols
Evaluation of the Interactions between Human Serum Albumin (HSA) and Non-Steroidal Anti-Inflammatory (NSAIDs) Drugs by Multiwavelength Molecular Fluorescence, Structural and Computational Analysis. Pharmaceuticals (Basel, Switzerland) 14 (3) (2021)
Vinícius Bonatto, Anwar Shamim, Fernanda Dos R Rocho, Andrei Leitão, Francisco Javier Luque, Jeronimo Lameira, Carlos Alberto Montanari
Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations. Journal of chemical information and modeling 61 (9) (2021)
Boshi Huang, Tiziana Ginex, Francisco Javier Luque, Xiangyi Jiang, Ping Gao, Jian Zhang, Dongwei Kang, Dirk Daelemans, Erik De Clercq, Christophe Pannecouque, Peng Zhan, Xinyong Liu
Structure-Based Design and Discovery of Pyridyl-Bearing Fused Bicyclic HIV-1 Inhibitors: Synthesis, Biological Characterization, and Molecular Modeling Studies. Journal of medicinal chemistry 64 (18) (2021)
Marta Jorba, Marina Pedrola, Ouldouz Ghashghaei, Rocío Herráez, Lluis Campos-Vicens, Francisco Javier Luque, Rodolfo Lavilla, Miguel Viñas
New Trimethoprim-Like Molecules: Bacteriological Evaluation and Insights into Their Action. Antibiotics (Basel, Switzerland) 10 (6) (2021)
Antonio Viayna, Silvana Pinheiro, Carles Curutchet, Francisco Javier Luque, William J Zamora
Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST model. Journal of computer-aided molecular design 35 (7) (2021)
F Javier Pérez-Areales, María Garrido, Ester Aso, Manuela Bartolini, Angela De Simone, Alba Espargaró, Tiziana Ginex, Raimon Sabatè, Belén Pérez, Vincenza Andrisano, Dolors Puigoriol-Illamola, Mercé Pallàs, Francisco Javier Luque, María Isabel Loza, José Brea, Isidro Ferrer, Francisco Ciruela, Angel Messeguer, Diego Muñoz-Torrero
Centrally Active Multitarget Anti-Alzheimer Agents Derived from the Antioxidant Lead CR-6. Journal of medicinal chemistry 63 (17) (2020)
Javier Vazquez, Alessandro Deplano, Albert Herrero, Enric Gibert, Enric Herrero, Francisco Javier Luque
Assessing the Performance of Mixed Strategies To Combine Lipophilic Molecular Similarity and Docking in Virtual Screening. Journal of chemical information and modeling 60 (9) (2020)
Sònia Abás, Sergio Rodríguez-Arévalo, Andrea Bagán, Christian Griñán-Ferré, Foteini Vasilopoulou, Iria Brocos-Mosquera, Carolina Muguruza, Belén Pérez, Elies Molins, Francisco Javier Luque, Pilar Pérez-Lozano, Steven De Jonghe, Dirk Daelemans, Lieve Naesens, José Brea, M Isabel Loza, Elena Hernández-Hernández, Jesús A García-Sevilla, M Julia García-Fuster, Milica Radan, Teodora Djikic, Katarina Nikolic, Mercé Pallàs, Luis F Callado, Carmen Escolano
Bicyclic α-Iminophosphonates as High Affinity Imidazoline I2 Receptor Ligands for Alzheimer's Disease. Journal of medicinal chemistry 63 (7) (2020)
Sònia Abás, Sergio Rodríguez-Arévalo, Andrea Bagán, Christian Griñán-Ferré, Foteini Vasilopoulou, Iria Brocos-Mosquera, Carolina Muguruza, Belén Pérez, Elies Molins, Francisco Javier Luque, Pilar Pérez-Lozano, Steven De Jonghe, Dirk Daelemans, Lieve Naesens, José Brea, M Isabel Loza, Elena Hernández-Hernández, Jesús A García-Sevilla, M Julia García-Fuster, Milica Radan, Teodora Djikic, Katarina Nikolic, Mercé Pallàs, Luis F Callado, Carmen Escolano
Correction to Bicyclic α-Iminophosphonates as High Affinity Imidazoline I2 Receptor Ligands for Alzheimer's Disease. Journal of medicinal chemistry 63 (18) (2020)
Tiziana Ginex, Francisco Javier Luque
Searching for effective antiviral small molecules against influenza A virus: A patent review. Expert opinion on therapeutic patents 31 (1) (2020)
Javier Vázquez, Manel López, Enric Gibert, Enric Herrero, Francisco Javier Luque
Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches. Molecules (Basel, Switzerland) 25 (20) (2020)
Francisco Javier Luque, Maria-Jose Camarasa
HIV-1 Envelope Spike MPER: From a Vaccine Target to a New Druggable Pocket for Novel and Effective Fusion Inhibitors. ChemMedChem 16 (1) (2020)
William J Zamora, Silvana Pinheiro, Kilian German, Clara Ràfols, Carles Curutchet, Francisco Javier Luque
Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations. Journal of computer-aided molecular design 34 (4) (2019)
Boshi Huang, Wenmin Chen, Tong Zhao, Zhenyu Li, Xiangyi Jiang, Tiziana Ginex, David Vílchez, Francisco Javier Luque, Dongwei Kang, Ping Gao, Jian Zhang, Ye Tian, Dirk Daelemans, Erik De Clercq, Christophe Pannecouque, Peng Zhan, Xinyong Liu
Exploiting the Tolerant Region I of the Non-Nucleoside Reverse Transcriptase Inhibitor (NNRTI) Binding Pocket: Discovery of Potent Diarylpyrimidine-Typed HIV-1 NNRTIs against Wild-Type and E138K Mutant Virus with Significantly Improved Water Solubility and Favorable Safety Profiles. Journal of medicinal chemistry 62 (4) (2019)
Carolina Estarellas, Salvatore Scaffidi, Giorgio Saladino, Francesca Spyrakis, Lorella Franzoni, Carles Galdeano, Axel Bidon-Chanal, Francesco Luigi Gervasio, Francisco Javier Luque
Modulating Ligand Dissociation through Methyl Isomerism in Accessory Sites: Binding of Retinol to Cellular Carriers. The journal of physical chemistry letters 10 (23) (2019)
Dongwei Kang, Heng Zhang, Zhao Wang, Tong Zhao, Tiziana Ginex, Francisco Javier Luque, Yang Yang, Gaochan Wu, Da Feng, Fenju Wei, Jian Zhang, Erik De Clercq, Christophe Pannecouque, Chin Ho Chen, Kuo-Hsiung Lee, N Arul Murugan, Thomas A Steitz, Peng Zhan, Xinyong Liu
Identification of Dihydrofuro[3,4- d]pyrimidine Derivatives as Novel HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors with Promising Antiviral Activities and Desirable Physicochemical Properties. Journal of medicinal chemistry 62 (3) (2019)
Elnaz Aledavood, Gleiciane Moraes, Jeronimo Lameira, Ana Castro, Francisco Javier Luque, Carolina Estarellas
Understanding the Mechanism of Direct Activation of AMP-Kinase: Toward a Fine Allosteric Tuning of the Kinase Activity. Journal of chemical information and modeling 59 (6) (2019)
William J Zamora, Josep M Campanera, Francisco Javier Luque
Development of a Structure-Based, pH-Dependent Lipophilicity Scale of Amino Acids from Continuum Solvation Calculations. The journal of physical chemistry letters 10 (4) (2019)
Jean Jacques Vanden Eynde, Arduino Aleksander Mangoni, Jarkko Rautio, Jérôme Leprince, Yasu-Taka Azuma, Alfonso T García-Sosa, Christopher Hulme, Josef Jampilek, Rafik Karaman, Wei Li, Paula A C Gomes, Dimitra Hadjipavlou-Litina, Raffaele Capasso, Athina Geronikaki, Gennaro Chiappetta, Jean Marc Sabatier, Rino Ragno, Tiziano Tuccinardi, Andrea Trabocchi, Jean-Yves Winum, Francisco Javier Luque, Katalin Prokai-Tatrai, Mariana Spetea, Michael Gütschow, Ivan Kosalec, Catherine Guillou, Maria Helena Vasconcelos, George Kokotos, Giulio Rastelli, Maria Emília Sousa, Clementina Manera, Sandra Gemma, Stefano Mangani, Carlo Siciliano, Stefania Galdieroa, Hong Liu, Peter J H Scott, Cristóbal de Los Ríos, Luigi A Agrofoglio, Simona Collina, Rita C Guedes, Diego Muñoz-Torrero
Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-6. Molecules (Basel, Switzerland) 25 (1) (2019)
Antonio Viayna, Salvatore G Antermite, Modesto de Candia, Cosimo Damiano Altomare, Francisco Javier Luque
Interplay between Ionization and Tautomerism in Bioactive β-Enamino Ester-Containing Cyclic Compounds: Study of Annulated 1,2,3,6-Tetrahydroazocine Derivatives. The journal of physical chemistry. B 124 (1) (2019)
Arduino Aleksander Mangoni, Jean Jacques Vanden Eynde, Josef Jampilek, Dimitra Hadjipavlou-Litina, Hong Liu, Jóhannes Reynisson, Maria Emília Sousa, Paula A C Gomes, Katalin Prokai-Tatrai, Tiziano Tuccinardi, Jean Marc Sabatier, Francisco Javier Luque, Jarkko Rautio, Rafik Karaman, Maria Helena Vasconcelos, Sandra Gemma, Stefania Galdieroa, Christopher Hulme, Simona Collina, Michael Gütschow, George Kokotos, Carlo Siciliano, Raffaele Capasso, Luigi A Agrofoglio, Rino Ragno, Diego Muñoz-Torrero
Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-5. Molecules (Basel, Switzerland) 24 (13) (2019)
Mauro Bringas, Leandro E Lombardi, Francisco Javier Luque, Dario Ariel Estrin, Luciana Capece
Ligand Binding Rate Constants in Heme Proteins Using Markov State Models and Molecular Dynamics Simulations. Chemphyschem : a European journal of chemical physics and physical chemistry 20 (19) (2019)
Francisco Javier Luque
Frontiers in Computational Chemistry for Drug Discovery. Molecules (Basel, Switzerland) 23 (11) (2018)
Tiziana Ginex, Marta Trius, Francisco Javier Luque
Computational Study of the Aza-Michael Addition of the Flavonoid (+)-Taxifolin in the Inhibition of β-Amyloid Fibril Aggregation. Chemistry (Weinheim an der Bergstrasse, Germany) 24 (22) (2018)
Arduino Aleksander Mangoni, Catherine Guillou, Jean Jacques Vanden Eynde, Christopher Hulme, Josef Jampilek, Wei Li, Katalin Prokai-Tatrai, Jarkko Rautio, Simona Collina, Tiziano Tuccinardi, Maria Emília Sousa, Jean Marc Sabatier, Stefania Galdieroa, Rafik Karaman, George Kokotos, Giangiacomo Torri, Francisco Javier Luque, Maria Helena Vasconcelos, Dimitra Hadjipavlou-Litina, Carlo Siciliano, Michael Gütschow, Rino Ragno, Paula A C Gomes, Luigi A Agrofoglio, Diego Muñoz-Torrero
Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes⁻4. Molecules (Basel, Switzerland) 24 (1) (2018)
Laia Julió Plana, Alejandro D Nadra, Dario Ariel Estrin, Francisco Javier Luque, Luciana Capece
Thermal Stability of Globins: Implications of Flexibility and Heme Coordination Studied by Molecular Dynamics Simulations. Journal of chemical information and modeling 59 (1) (2018)
Pelayo Camps, David Lozano, Carla Barbaraci, Mercè Font-Bardia, Francisco Javier Luque, Carolina Estarellas
Generation and Reactions of an Octacyclic Hindered Pyramidalized Alkene. The Journal of organic chemistry 83 (10) (2018)
Javier Vázquez, Alessandro Deplano, Albert Herrero, Tiziana Ginex, Enric Gibert, Obdulia Rabal, Julen Oyarzábal, Enric Herrero, Francisco Javier Luque
Development and Validation of Molecular Overlays Derived from Three-Dimensional Hydrophobic Similarity with PharmScreen. Journal of chemical information and modeling 58 (8) (2018)
William J Zamora, Carles Curutchet, Josep M Campanera, Francisco Javier Luque
Prediction of pH-Dependent Hydrophobic Profiles of Small Molecules from Miertus-Scrocco-Tomasi Continuum Solvation Calculations. The journal of physical chemistry. B 121 (42) (2017)
Rosana Leiva, Marta Barniol-Xicota, Sandra Codony, Tiziana Ginex, Evelien Vanderlinden, Marta Montes, Michael Caffrey, Francisco Javier Luque, Lieve Naesens, Santiago Vázquez
Aniline-Based Inhibitors of Influenza H1N1 Virus Acting on Hemagglutinin-Mediated Fusion. Journal of medicinal chemistry 61 (1) (2017)
Diego Muñoz-Torrero, Arduino Aleksander Mangoni, Hong Liu, Christopher Hulme, Jarkko Rautio, Rafik Karaman, Maria Emília Sousa, Katalin Prokai-Tatrai, Jean Marc Sabatier, Carlo Siciliano, Francisco Javier Luque, George Kokotos, Rino Ragno, Simona Collina, Catherine Guillou, Michael Gütschow, Luigi A Agrofoglio
Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-2. Molecules (Basel, Switzerland) 23 (1) (2017)
Maria Pérez, Carlos Ramos, Lucia Massi, Silvia Gazzola, Chiara Taglienti, Nihan Yayik, Elies Molins, Antonio Viayna, Francisco Javier Luque, Joan Bosch, Mercedes Amat
Enantioselective Synthesis of Spiro[indolizidine-1,3'-oxindoles]. Organic letters 19 (15) (2017)
Alba Espargaró, Tiziana Ginex, Maria Del Mar Vadell, Maria A Busquets, Joan Estelrich, Diego Muñoz-Torrero, Francisco Javier Luque, Raimon Sabatè
Combined in Vitro Cell-Based/in Silico Screening of Naturally Occurring Flavonoids and Phenolic Compounds as Potential Anti-Alzheimer Drugs. Journal of natural products 80 (2) (2017)
Ornella Di Pietro, Jordi Juárez-Jiménez, Diego Muñoz-Torrero, Charles A Laughton, Francisco Javier Luque
Unveiling a novel transient druggable pocket in BACE-1 through molecular simulations: Conformational analysis and binding mode of multisite inhibitors. PloS one 12 (5) (2017)
Kranti G Kishore, Ouldouz Ghashghaei, Carolina Estarellas, M Mar Mestre, Cristina Monturiol, Nicola Kielland, John M Kelly, Amanda Fortes Francisco, Shiromani Jayawardhana, Diego Muñoz-Torrero, Belén Pérez, Francisco Javier Luque, Rocío Gámez-Montaño, Rodolfo Lavilla
Insertion of Isocyanides into N-Si Bonds: Multicomponent Reactions with Azines Leading to Potent Antiparasitic Compounds. Angewandte Chemie (International ed. in English) 55 (31) (2016)