Publications
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N,2,6-Trisubstituted 1H-benzimidazole derivatives as a new scaffold of antimicrobial and anticancer agents: design, synthesis, in vitro evaluation, and in silico studies
Part of RSC Advances, p. 399-420, 2023.
DOI for N,2,6-Trisubstituted 1H-benzimidazole derivatives as a new scaffold of antimicrobial and anticancer agents: design, synthesis, in vitro evaluation, and in silico studies Download full text (pdf) of N,2,6-Trisubstituted 1H-benzimidazole derivatives as a new scaffold of antimicrobial and anticancer agents: design, synthesis, in vitro evaluation, and in silico studies
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A2B adenosine receptor antagonists rescue lymphocyte activity in adenosine-producing patient-derived cancer models
Part of Journal for ImmunoTherapy of Cancer, 2022.
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Binding Networks Identify Targetable Protein Pockets for Mechanism-Based Drug Design
Part of International Journal of Molecular Sciences, 2022.
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Calculation of Heat Capacity Changes in Enzyme Catalysis and Ligand Binding
Part of Journal of Chemical Theory and Computation, p. 6345-6353, 2022.
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Cerebrospinal Fluid in Classical Trigeminal Neuralgia: An Exploratory Study on Candidate Biomarkers
Part of Biomedicines, 2022.
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Clinical and biological relevance of the transcriptomic-based prostate cancer metastasis subtypes MetA-C
Part of Molecular Oncology, p. 846-859, 2022.
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Effects of denosumab treatment on the expression of receptor activator of nuclear kappa-B ligand (RANKL) and TNF-receptor TNFRSF9 after total hip arthroplasty-results from a randomized placebo-controlled clinical trial.
Part of Osteoporosis International, p. 1-8, 2022.
DOI for Effects of denosumab treatment on the expression of receptor activator of nuclear kappa-B ligand (RANKL) and TNF-receptor TNFRSF9 after total hip arthroplasty-results from a randomized placebo-controlled clinical trial. Download full text (pdf) of Effects of denosumab treatment on the expression of receptor activator of nuclear kappa-B ligand (RANKL) and TNF-receptor TNFRSF9 after total hip arthroplasty-results from a randomized placebo-controlled clinical trial.
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Exploring Non-orthosteric Interactions with a Series of Potent and Selective A(3) Antagonists
Part of ACS Medicinal Chemistry Letters, p. 243-249, 2022.
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Extracellular vesicles in heart failure: A study in patients with heart failure with preserved ejection fraction or heart failure with reduced ejection fraction characteristics undergoing elective coronary artery bypass grafting
Part of Frontiers in Cardiovascular Medicine, 2022.
DOI for Extracellular vesicles in heart failure: A study in patients with heart failure with preserved ejection fraction or heart failure with reduced ejection fraction characteristics undergoing elective coronary artery bypass grafting Download full text (pdf) of Extracellular vesicles in heart failure: A study in patients with heart failure with preserved ejection fraction or heart failure with reduced ejection fraction characteristics undergoing elective coronary artery bypass grafting
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GenErode: a bioinformatics pipeline to investigate genome erosion in endangered and extinct species
Part of BMC Bioinformatics, 2022.
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Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction
Part of Journal of Medicinal Chemistry, p. 3473-3517, 2022.
DOI for Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction Download full text (pdf) of Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction
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Optimization of 2-Amino-4,6-diarylpyrimidine-5-carbonitriles as Potent and Selective A(1) Antagonists
Part of Journal of Medicinal Chemistry, p. 2091-2106, 2022.
DOI for Optimization of 2-Amino-4,6-diarylpyrimidine-5-carbonitriles as Potent and Selective A(1) Antagonists Download full text (pdf) of Optimization of 2-Amino-4,6-diarylpyrimidine-5-carbonitriles as Potent and Selective A(1) Antagonists
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Organ-specific metabolic pathways distinguish prediabetes, type 2 diabetes, and normal tissues
Part of Cell Reports Medicine, p. 100763-100763, 2022.
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Re: Chen Dong, Sung-Lang Chen, and Wen-Wei Sung's Letter to the Editor re: Karin Welen, Ebba Rosendal, Magnus Gisslen, et al. A Phase 2 Trial of the Effect of Antiandrogen Therapy on COVID-19 Outcome: No Evidence of Benefit, Supported by Epidemiology and In Vitro Data. Eur Urol. 2022;81:285-93
Part of European Urology, p. E124-E125, 2022.
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Reply to Carlos G. Wambier and Gerard J. Nau's Letter to the Editor re: Karin Welen, Ebba Rosendal, Magnus Gisslen, et al. A Phase 2 Trial of the Effect of Antiandrogen Therapy on COVID-19 Outcome: No Evidence of Benefit, Supported by Epidemiology and In Vitro Data. Eur Urol. 2022;81:285-93. Positive Effects of Enzalutamide for Hospitalized COVID-19 Patients
Part of European Urology, p. E143-E144, 2022.
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Synthesis of a Series of Novel 2-Amino-5-substituted 1,3,4-oxadiazole and 1,3,4-thiadiazole Derivatives as Potential Anticancer, Antifungal and Antibacterial Agents
Part of Medicinal chemistry, p. 558-573, 2022.
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Transcriptomic analysis reveals proinflammatory signatures associated with acute myeloid leukemia progression
Part of Blood Advances SUPPLEMENTAL INFORMATION FOR: Transcriptomic analysis reveals pro-inflammatory signatures associated with acute myeloid leukemia progression SUPPLEMENTARY MATERIAL: Transcriptomic analysis reveals pro-inflammatory signatures associated with acute myeloid leukemia progression, p. 152-164, 2022.
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Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses
Part of Journal of the American Chemical Society, p. 2905-2920, 2022.
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White matter changes should not exclude patients with idiopathic normal pressure hydrocephalus from shunt surgery
Part of Fluids and Barriers of the CNS, 2022.
DOI for White matter changes should not exclude patients with idiopathic normal pressure hydrocephalus from shunt surgery Download full text (pdf) of White matter changes should not exclude patients with idiopathic normal pressure hydrocephalus from shunt surgery
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3,4-Dihydropyrimidin-2(1H)-ones as Antagonists of the Human A2B Adenosine Receptor: Optimization, Structure–Activity Relationship Studies, and Enantiospecific Recognition
Part of Journal of Medicinal Chemistry, p. 458-480, 2021.
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A Korteweg-DeVries type model for helical soliton solutions for quantum and continuum phenomena
Part of International Journal of Modern Physics C, 2021.
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A practical guide to large-scale docking
Part of Nature Protocols, p. 4799-4832, 2021.
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Accurate absolute free energies for ligand-protein binding based on non-equilibrium approaches
Part of Communications Chemistry, 2021.
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Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?
Part of PloS Computational Biology, 2021.
DOI for Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models? Download full text (pdf) of Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?
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Classical molecular dynamics
Part of Journal of Chemical Physics, 2021.
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Deciphering conformational selectivity in the A(2A) adenosine G protein-coupled receptor by free energy simulations
Part of PloS Computational Biology, 2021.
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Design, synthesis, HER2 inhibition and anticancer evaluation of new substituted 1,5-dihydro-4,1-benzoxazepines
Part of Journal of enzyme inhibition and medicinal chemistry (Print), p. 1553-1563, 2021.
DOI for Design, synthesis, HER2 inhibition and anticancer evaluation of new substituted 1,5-dihydro-4,1-benzoxazepines Download full text (pdf) of Design, synthesis, HER2 inhibition and anticancer evaluation of new substituted 1,5-dihydro-4,1-benzoxazepines
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Fragment-based design of selective GPCR ligands guided by free energy simulations
Part of Chemical Communications, p. 12305-12308, 2021.
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Genomic characterization of relapsed acute myeloid leukemia reveals novel putative therapeutic targets
Part of Blood Advances SUPPLEMENTAL INFORMATION FOR: Genomic characterization of adult and pediatric relapsed acute myeloid leukemia reveals novel therapeutic targets, p. 900-912, 2021.
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Identification of histone deacetylase inhibitors with (arylidene)aminoxy scaffold active in uveal melanoma cell lines
Part of Journal of enzyme inhibition and medicinal chemistry (Print), p. 34-47, 2021.
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Identification of ligand-specific G protein-coupled receptor states and prediction of downstream efficacy via data-driven modeling
Part of eLIFE, 2021.
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Identification of V6.51L as a selectivity hotspot in stereoselective A(2B) adenosine receptor antagonist recognition
Part of Scientific Reports, 2021.
DOI for Identification of V6.51L as a selectivity hotspot in stereoselective A(2B) adenosine receptor antagonist recognition Download full text (pdf) of Identification of V6.51L as a selectivity hotspot in stereoselective A(2B) adenosine receptor antagonist recognition
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Interpretable Machine Learning Reveals Dissimilarities Between Subtypes of Autism Spectrum Disorder
Part of Frontiers in Genetics, 2021.
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Ligand design by targeting a binding site water
Part of Chemical Science, p. 960-968, 2021.
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Mapping chromatin accessibility and active regulatory elements reveals pathological mechanisms in human gliomas
Part of Nature Communications, 2021.
DOI for Mapping chromatin accessibility and active regulatory elements reveals pathological mechanisms in human gliomas Download full text (pdf) of Mapping chromatin accessibility and active regulatory elements reveals pathological mechanisms in human gliomas
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Microscopic origins of conductivity in molten salts unraveled by computer simulations
Part of Communications Chemistry, 2021.
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N-(Methyloxycarbonyl)thiophene sulfonamides as high affinity AT2 receptor ligands
Part of Bioorganic & Medicinal Chemistry, 2021.
DOI for N-(Methyloxycarbonyl)thiophene sulfonamides as high affinity AT2 receptor ligands
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NMR Refinement and Peptide Folding Using the GROMACS Software
Part of Journal of Biomolecular NMR, p. 143-149, 2021.
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Novel Cephalosporin Conjugates Display Potent and Selective Inhibition of Imipenemase-Type Metallo-beta-Lactamases
Part of Journal of Medicinal Chemistry, p. 9141-9151, 2021.
DOI for Novel Cephalosporin Conjugates Display Potent and Selective Inhibition of Imipenemase-Type Metallo-beta-Lactamases Download full text (pdf) of Novel Cephalosporin Conjugates Display Potent and Selective Inhibition of Imipenemase-Type Metallo-beta-Lactamases
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Nucleolar rDNA folds into condensed foci with a specific combination of epigenetic marks
Part of The Plant Journal, p. 1534-1548, 2021.
DOI for Nucleolar rDNA folds into condensed foci with a specific combination of epigenetic marks