Publications
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Cerebrospinal fluid cytokines after autologous haematopoietic stem cell transplantation and intrathecal rituximab treatment for multiple sclerosis
Part of Brain Communications, 2023.
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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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Relationship between iron deficiency and expression of genes involved in iron metabolism in human myocardium and skeletal muscle
Part of International Journal of Cardiology, p. 82-88, 2023.
DOI for Relationship between iron deficiency and expression of genes involved in iron metabolism in human myocardium and skeletal muscle Download full text (pdf) of Relationship between iron deficiency and expression of genes involved in iron metabolism in human myocardium and skeletal muscle
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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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Association between single nucleotide polymorphisms in non-coding regions of the insulin (INS) gene and schizophrenia
Part of Neuro - endocrinology letters, p. 1-8, 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.
DOI for Calculation of Heat Capacity Changes in Enzyme Catalysis and Ligand Binding Download full text (pdf) of Calculation of Heat Capacity Changes in Enzyme Catalysis and Ligand Binding
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Cerebrospinal Fluid in Classical Trigeminal Neuralgia: An Exploratory Study on Candidate Biomarkers
Part of Biomedicines, 2022.
DOI for Cerebrospinal Fluid in Classical Trigeminal Neuralgia: An Exploratory Study on Candidate Biomarkers Download full text (pdf) of Cerebrospinal Fluid in Classical Trigeminal Neuralgia: An Exploratory Study on Candidate Biomarkers
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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.
DOI for Clinical and biological relevance of the transcriptomic-based prostate cancer metastasis subtypes MetA-C Download full text (pdf) of Clinical and biological relevance of the transcriptomic-based prostate cancer metastasis subtypes MetA-C
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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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Funnel metadynamics and behavioral studies reveal complex effect of D2AAK1 ligand on anxiety-like processes
Part of Scientific Reports, 2022.
DOI for Funnel metadynamics and behavioral studies reveal complex effect of D2AAK1 ligand on anxiety-like processes Download full text (pdf) of Funnel metadynamics and behavioral studies reveal complex effect of D2AAK1 ligand on anxiety-like processes
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GenErode: a bioinformatics pipeline to investigate genome erosion in endangered and extinct species
Part of BMC Bioinformatics, 2022.
DOI for GenErode: a bioinformatics pipeline to investigate genome erosion in endangered and extinct species Download full text (pdf) of GenErode: a bioinformatics pipeline to investigate genome erosion in endangered and extinct species
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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, 2022.
DOI for Organ-specific metabolic pathways distinguish prediabetes, type 2 diabetes, and normal tissues Download full text (pdf) of Organ-specific metabolic pathways distinguish prediabetes, type 2 diabetes, and normal tissues
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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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Structure-Based Discovery of Negative Allosteric Modulators of the Metabotropic Glutamate Receptor 5
Part of ACS Chemical Biology, p. 2744-2752, 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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The mGlu5 Receptor Protomer-Mediated Dopamine D2 Receptor Trans-Inhibition Is Dependent on the Adenosine A2A Receptor Protomer: Implications for Parkinson's Disease
Part of Molecular Neurobiology, p. 5955-5969, 2022.
DOI for The mGlu5 Receptor Protomer-Mediated Dopamine D2 Receptor Trans-Inhibition Is Dependent on the Adenosine A2A Receptor Protomer: Implications for Parkinson's Disease Download full text (pdf) of The mGlu5 Receptor Protomer-Mediated Dopamine D2 Receptor Trans-Inhibition Is Dependent on the Adenosine A2A Receptor Protomer: Implications for Parkinson's Disease
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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.
DOI for Accurate absolute free energies for ligand-protein binding based on non-equilibrium approaches Download full text (pdf) of Accurate absolute free energies for ligand-protein binding based on non-equilibrium approaches
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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.
DOI for Deciphering conformational selectivity in the A(2A) adenosine G protein-coupled receptor by free energy simulations Download full text (pdf) of Deciphering conformational selectivity in the A(2A) adenosine G protein-coupled receptor by free energy simulations
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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.
DOI for Fragment-based design of selective GPCR ligands guided by free energy simulations Download full text (pdf) of Fragment-based design of selective GPCR ligands guided by free energy simulations
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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.
DOI for Identification of histone deacetylase inhibitors with (arylidene)aminoxy scaffold active in uveal melanoma cell lines Download full text (pdf) of Identification of histone deacetylase inhibitors with (arylidene)aminoxy scaffold active in uveal melanoma cell lines
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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.
DOI for Identification of ligand-specific G protein-coupled receptor states and prediction of downstream efficacy via data-driven modeling Download full text (pdf) of Identification of ligand-specific G protein-coupled receptor states and prediction of downstream efficacy via data-driven modeling
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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.
DOI for Interpretable Machine Learning Reveals Dissimilarities Between Subtypes of Autism Spectrum Disorder Download full text (pdf) of Interpretable Machine Learning Reveals Dissimilarities Between Subtypes of Autism Spectrum Disorder
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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