Javier Luque
Universidad de Barcelona
H-index: 80
Europe-Spain
Top articles of Javier Luque
On the relevance of query definition in the performance of 3D ligand-based virtual screening
Journal of Computer-Aided Molecular Design
2024/12
Influenza A virus hemagglutinin: from classical fusion inhibitors to proteolysis targeting chimera-based strategies in antiviral drug discovery
2024/2/29
Acetylcholinesterase: A Versatile Template to Coin Potent Modulators of Multiple Therapeutic Targets
2024/2/9
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
2023/12/28
In-vitro and in-silico studies of annelated 1, 4, 7, 8-tetrahydroazocine ester derivatives as nanomolar selective inhibitors of human butyrylcholinesterase
Chemico-Biological Interactions
2023/12/1
Structural and dynamic characterization of the hexa-coordinated globin from Spisula solidissima
Journal of Inorganic Biochemistry
2023/9/1
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
2023/5/4
Prediction of Toluene/Water Partition Coefficient in the SAMPL9 Blind Challenge: Assessment of Machine Learning and IEF-PCM/MST Continuum Solvation Models
Physical Chemistry Chemical Physics
2023
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
2023
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, 2023, vol. Advance Article
2023/6/12
Streamlined Access to Novel Activators and Degraders of the Aryl Hydrocarbon Receptor through a Rewired Multicomponent Reaction
2022/10/19
Inhibition of β-Amyloid Aggregation in Alzheimer’s Disease: The Key Role of (Pro) electrophilic Warheads
ACS Medicinal Chemistry Letters
2022/10/10
Novel indolic AMPK modulators induce vasodilatation through activation of the AMPK–eNOS–NO pathway
Scientific Reports
2022/3/10
From acid activation mechanisms of proton conduction to design of inhibitors of the M2 proton channel of influenza A virus
2022/1/14
Molecular Basis for Non-Covalent, Non-Competitive FAAH Inhibition
International Journal of Molecular Sciences
2022/12/7
Three to Tango: Inhibitory effect of quercetin and apigenin on acetylcholinesterase, amyloid-β aggregation and acetylcholinesterase-amyloid interaction
Pharmaceutics
2022/10/30
From virtual screening hits targeting a cryptic pocket in BACE-1 to a nontoxic brain permeable multitarget anti-Alzheimer lead with disease-modifying and cognition-enhancing …
European Journal of Medicinal Chemistry
2021/12/5
Holistic approach to anti-knock agents: A high-throughput screening of aniline-like compounds
Fuel
2021/12/1
Elucidating the Activation Mechanism of AMPK by Direct Pan-Activator PF-739
Frontiers in Molecular Biosciences
2021
Structure-based design and discovery of pyridyl-bearing fused bicyclic HIV-1 inhibitors: synthesis, biological characterization, and molecular modeling studies
Journal of Medicinal Chemistry
2021/9/9
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