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Modeling lipid layers of atopic skin and observation of changes in lipid layer properties with changes in ceramide content.
- Published in:
- Journal of Cosmetic Dermatology, 2021, v. 20, n. 9, p. 2924, doi. 10.1111/jocd.13861
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- Publication type:
- Article
Quantum computational study of chloride attack on chloromethane for chemical accuracy and quantum noise effects with UCCSD and k-UpCCGSD ansatzes.
- Published in:
- Scientific Reports, 2022, v. 12, n. 1, p. 1, doi. 10.1038/s41598-022-11537-6
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- Publication type:
- Article
The efficacy of the food-grade antimicrobial xanthorrhizol against Staphylococcus aureus is associated with McsL channel expression.
- Published in:
- Frontiers in Microbiology, 2024, p. 1, doi. 10.3389/fmicb.2024.1439009
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- Publication type:
- Article
Small molecule inhibitors of the Dishevelled- CXXC5 interaction are new drug candidates for bone anabolic osteoporosis therapy.
- Published in:
- EMBO Molecular Medicine, 2016, v. 8, n. 4, p. 375, doi. 10.15252/emmm.201505714
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- Publication type:
- Article
In silico prediction system of CYP450-mediated metabolism profile.
- Published in:
- 2007
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- Publication type:
- Abstract
Structural insight into the antiprion compound inhibition mechanism of native prion folding over misfolding.
- Published in:
- Chemical Biology & Drug Design, 2017, v. 89, n. 6, p. 907, doi. 10.1111/cbdd.12916
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- Publication type:
- Article
Novel Scaffold Identification of mGlu1 Receptor Negative Allosteric Modulators Using a Hierarchical Virtual Screening Approach.
- Published in:
- Chemical Biology & Drug Design, 2016, v. 87, n. 2, p. 239, doi. 10.1111/cbdd.12654
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- Publication type:
- Article
Identification of Novel Natural Product Inhibitors against Matrix Metalloproteinase 9 Using Quantum Mechanical Fragment Molecular Orbital-Based Virtual Screening Methods.
- Published in:
- International Journal of Molecular Sciences, 2022, v. 23, n. 8, p. 4438, doi. 10.3390/ijms23084438
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- Publication type:
- Article
Bee Venom Activates the Nrf2/HO-1 and TrkB/CREB/BDNF Pathways in Neuronal Cell Responses against Oxidative Stress Induced by Aβ 1–42.
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- International Journal of Molecular Sciences, 2022, v. 23, n. 3, p. 1193, doi. 10.3390/ijms23031193
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- Publication type:
- Article
Tyrosinase-Targeting Gallacetophenone Inhibits Melanogenesis in Melanocytes and Human Skin- Equivalents.
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- International Journal of Molecular Sciences, 2020, v. 21, n. 9, p. 3144, doi. 10.3390/ijms21093144
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- Publication type:
- Article
Inhibition of collagenase and melanogenesis by ethanol extracts of Orostachys japonicus A. Berger: possible involvement of Erk and Akt signaling pathways in melanoma cells.
- Published in:
- Acta Biochimica et Biophysica Sinica, 2017, v. 49, n. 10, p. 945, doi. 10.1093/abbs/gmx090
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- Publication type:
- Article
Effect of the Linking Structure of Nonlinear Optical Side Groups on the Phase Behavior of an Aromatic Polyester Backbone.
- Published in:
- Macromolecular Theory & Simulations, 2004, v. 13, n. 3, p. 265, doi. 10.1002/mats.200300016
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- Publication type:
- Article
Ligand supported homology modeling and docking evaluation of CCR2: docked pose selection by consensus scoring.
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- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2707, doi. 10.1007/s00894-010-0943-x
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- Publication type:
- Article
Discovery of Novel Anti-prion Compounds Using In Silico and In Vitro Approaches.
- Published in:
- Scientific Reports, 2015, p. 1, doi. 10.1038/srep14944
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- Publication type:
- Article
PhyloSophos: a high-throughput scientific name mapping algorithm augmented with explicit consideration of taxonomic science, and its application on natural product (NP) occurrence database processing.
- Published in:
- BMC Bioinformatics, 2023, v. 24, n. 1, p. 1, doi. 10.1186/s12859-023-05588-3
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- Publication type:
- Article
Assessment of quantitative structure-activity relationship of toxicity prediction models for Korean chemical substance control legislation.
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- Environmental Health & Toxicology, 2015, v. 30, p. 1, doi. 10.5620/eht.s2015007
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- Publication type:
- Article
Hot Spot Analysis of YAP-TEAD Protein-Protein Interaction Using the Fragment Molecular Orbital Method and Its Application for Inhibitor Discovery.
- Published in:
- Cancers, 2021, v. 13, n. 16, p. 4246, doi. 10.3390/cancers13164246
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- Publication type:
- Article
Investigation of protein-protein interactions and hot spot region between PD-1 and PD-L1 by fragment molecular orbital method.
- Published in:
- Scientific Reports, 2019, v. 9, n. 1, p. N.PAG, doi. 10.1038/s41598-019-53216-z
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- Publication type:
- Article
Development of Natural Compound Molecular Fingerprint (NC-MFP) with the Dictionary of Natural Products (DNP) for natural product-based drug development.
- Published in:
- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-0410-3
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- Publication type:
- Article
TEXTURE DEVELOPMENT AND DRAWABILITY OF FRICTIONALLY ROLLED AA 5052 AL ALLOY SHEET.
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- International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2008, v. 22, n. 31/32, p. 5931, doi. 10.1142/S021797920805139X
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- Publication type:
- Article
Correction: Inhibition of IRP2-dependent reprogramming of iron metabolism suppresses tumor growth in colorectal cancer.
- Published in:
- 2024
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- Publication type:
- Correction Notice
Inhibition of IRP2-dependent reprogramming of iron metabolism suppresses tumor growth in colorectal cancer.
- Published in:
- Cell Communication & Signaling, 2024, v. 22, n. 1, p. 1, doi. 10.1186/s12964-024-01769-6
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- Publication type:
- Article
Identification of Natural Products as Novel PI3Kβ Inhibitors Through Pharmacophore‐based Virtual Screening.
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- Bulletin of the Korean Chemical Society, 2018, v. 39, n. 3, p. 294, doi. 10.1002/bkcs.11382
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- Publication type:
- Article
Comparison of Three-Dimensional Ligand-based Pharmacophores among 11 Phosphodiesterases ( PDE 1 to PDE 11) Pharmacophores.
- Published in:
- Bulletin of the Korean Chemical Society, 2017, v. 38, n. 9, p. 1033, doi. 10.1002/bkcs.11214
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- Publication type:
- Article
Quantitative Structure-Relative Volatility Relationship Model for Extractive Distillation of Ethylbenzene/ p-Xylene Mixtures: Application to Binary and Ternary Mixtures as Extractive Agents.
- Published in:
- Bulletin of the Korean Chemical Society, 2016, v. 37, n. 4, p. 548, doi. 10.1002/bkcs.10722
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- Publication type:
- Article
Comparison of the Wound-Healing Effects of Ginsenosides, their Metabolites, and Aglycones.
- Published in:
- Bulletin of the Korean Chemical Society, 2016, v. 37, n. 1, p. 52, doi. 10.1002/bkcs.10623
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- Publication type:
- Article
Discovery of FAK Inhibitors Using Structure Based Drug Design.
- Published in:
- Bulletin of the Korean Chemical Society, 2014, v. 35, n. 11, p. 3156, doi. 10.5012/bkcs.2014.35.11.3156
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- Publication type:
- Article
In silico Study on the Interaction between P-glycoprotein and Its Inhibitors at the Drug Binding Pocket.
- Published in:
- Bulletin of the Korean Chemical Society, 2014, v. 35, n. 8, p. 2317, doi. 10.5012/bkcs.2014.35.8.2317
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- Publication type:
- Article
Identification of Polo-Like Kinase 1 Inhibitors Using Structure-Based Molecular Design.
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- Bulletin of the Korean Chemical Society, 2014, v. 35, n. 7, p. 1929, doi. 10.5012/bkcs.2014.35.7.1929
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- Publication type:
- Article
Toll-like receptor 2 antagonists identified through virtual screening and experimental validation.
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- FEBS Journal, 2017, v. 284, n. 14, p. 2264, doi. 10.1111/febs.14124
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- Publication type:
- Article
Identification and characterization of saikosaponins as antagonists of transient receptor potential A1 channel.
- Published in:
- 2020
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- Publication type:
- journal article
Identification of a Small Benzamide Inhibitor of Influenza Virus Using a Cell-Based Screening.
- Published in:
- Chemotherapy (0009-3157), 2016, v. 61, n. 3, p. 159, doi. 10.1159/000441941
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- Publication type:
- Article
De novo molecular design with deep molecular generative models for PPI inhibitors.
- Published in:
- Briefings in Bioinformatics, 2022, v. 23, n. 4, p. 1, doi. 10.1093/bib/bbac285
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- Publication type:
- Article
Comparative QSAR studies on peptide deformylase inhibitors.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 5, p. 543
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- Publication type:
- Article
Targeting FLT3-TAZ signaling to suppress drug resistance in blast phase chronic myeloid leukemia.
- Published in:
- Molecular Cancer, 2023, v. 22, n. 1, p. 1, doi. 10.1186/s12943-023-01837-4
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- Publication type:
- Article
Discovery of a small-molecule inhibitor of Dvl-CXXC5 interaction by computational approaches.
- Published in:
- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 5, p. 643, doi. 10.1007/s10822-018-0118-x
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- Publication type:
- Article
Discovery of non-peptidic small molecule inhibitors of cyclophilin D as neuroprotective agents in Aβ-induced mitochondrial dysfunction.
- Published in:
- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 10, p. 929, doi. 10.1007/s10822-017-0067-9
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- Publication type:
- Article
In silico probing and biological evaluation of SETDB1/ESET-targeted novel compounds that reduce tri-methylated histone H3K9 (H3K9me3) level.
- Published in:
- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 10, p. 877, doi. 10.1007/s10822-017-0052-3
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- Publication type:
- Article
Pharmacophore-based virtual screening, biological evaluation and binding mode analysis of a novel protease-activated receptor 2 antagonist.
- Published in:
- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 8, p. 625, doi. 10.1007/s10822-016-9937-9
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- Publication type:
- Article
Hot spot profiles of SARS-CoV-2 and human ACE2 receptor protein protein interaction obtained by density functional tight binding fragment molecular orbital method.
- Published in:
- Scientific Reports, 2020, v. 10, n. 1, p. N.PAG, doi. 10.1038/s41598-020-73820-8
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- Publication type:
- Article
Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. IV. Application to hypervalent sulfur- and phosphorus-containing molecules.
- Published in:
- Journal of Computational Chemistry, 1995, v. 16, n. 8, p. 1011, doi. 10.1002/jcc.540160808
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- Publication type:
- Article
Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. III. Application to halogenated and aromatic molecules.
- Published in:
- Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1482, doi. 10.1002/jcc.540141210
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- Publication type:
- Article
Identification of Novel Rab27a/Melanophilin Blockers by Pharmacophore-Based Virtual Screening.
- Published in:
- Applied Biochemistry & Biotechnology, 2014, v. 172, n. 4, p. 1882, doi. 10.1007/s12010-013-0615-2
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- Publication type:
- Article
Application of the fragment molecular orbital method to discover novel natural products for prion disease.
- Published in:
- Scientific Reports, 2018, v. 8, n. 1, p. 1, doi. 10.1038/s41598-018-31080-7
- By:
- Publication type:
- Article
Leveraging the Fragment Molecular Orbital and MM-GBSA Methods in Virtual Screening for the Discovery of Novel Non-Covalent Inhibitors Targeting the TEAD Lipid Binding Pocket.
- Published in:
- International Journal of Molecular Sciences, 2024, v. 25, n. 10, p. 5358, doi. 10.3390/ijms25105358
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- Publication type:
- Article
Leveraging the Fragment Molecular Orbital Method to Explore the PLK1 Kinase Binding Site and Polo-Box Domain for Potent Small-Molecule Drug Design.
- Published in:
- International Journal of Molecular Sciences, 2023, v. 24, n. 21, p. 15639, doi. 10.3390/ijms242115639
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- Publication type:
- Article
Improving gene expression similarity measurement using pathway-based analytic dimension.
- Published in:
- BMC Genomics, 2009, v. 10, p. 1, doi. 10.1186/1471-2164-10-S3-S15
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- Publication type:
- Article
Prediction of polyreactive and nonspecific single-chain fragment variables through structural biochemical features and protein language-based descriptors.
- Published in:
- BMC Bioinformatics, 2022, v. 23, n. 1, p. 1, doi. 10.1186/s12859-022-05010-4
- By:
- Publication type:
- Article