A5063846048- Diamond and Carbon-based Materials Research
- High-pressure geophysics and materials
- Computational Drug Discovery Methods
- Monoclonal and Polyclonal Antibodies Research
- Protein Structure and Dynamics
- Lysosomal Storage Disorders Research
- Microbial Natural Products and Biosynthesis
- Analytical chemistry methods development
- Eicosanoids and Hypertension Pharmacology
- Chemical and Physical Properties of Materials
- Fusion materials and technologies
- Nitric Oxide and Endothelin Effects
- Genetics, Bioinformatics, and Biomedical Research
- Helicobacter pylori-related gastroenterology studies
- Human Health and Disease
- Quantum, superfluid, helium dynamics
- Radioactive element chemistry and processing
- HER2/EGFR in Cancer Research
- Viral Infectious Diseases and Gene Expression in Insects
- Pancreatic function and diabetes
- Machine Learning in Bioinformatics
- Metal and Thin Film Mechanics
- Endoplasmic Reticulum Stress and Disease
- Cancer, Hypoxia, and Metabolism
- RNA and protein synthesis mechanisms
Forage Genetics International
2020
Japan Biological Informatics Consortium
2006
Ibaraki University
2004
Tokyo University of Science
1999-2003
Abstract Discoidin domain receptor 1 (DDR1) inhibitors with a desired pharmacophore were designed using deep generative models (DGMs). DDR1 is tyrosine kinase activated by matrix collagens and implicated in diseases such as cancer, fibrosis hypoxia. Herein we describe the synthesis inhibitory activity of compounds generated from DGMs. Three found to have sub‐micromolar activity. The most potent which, compound 3 ( N ‐(4‐chloro‐3‐((pyridin‐3‐yloxy)methyl)phenyl)‐3‐(trifluoromethyl)benzamide),...
The goal of drug design is to discover molecular structures that have suitable pharmacological properties in vast chemical space. In recent years, the use deep generative models (DGMs) getting a lot attention as an effective method generating new molecules with desired properties. However, most do not three-dimensional (3D) information, such shape and pharmacophore. discovery, pharmacophores are valuable clues finding active compounds. this study, we propose computational strategy based on...
Existing drugs often suffer in their effectiveness due to detrimental side effects, low binding affinity or pharmacokinetic problems. This may be overcome by the development of distinct compounds. Here, we exploit rich structural basis drug-bound gastric proton pump develop compounds with strong inhibitory potency, employing a combinatorial approach utilizing deep generative models for de novo drug design organic synthesis and cryo-EM analysis. Candidate that satisfy pharmacophores defined...
Etching of graphite and hydrogenated diamond C(100) $2\ifmmode\times\else\texttimes\fi{}1$ surfaces by irradiating atomic hydrogen, which is one the key reactions to promote epitaxial growth chemical vapor deposition, has been investigated ab initio pseudopotential calculations. We demonstrate reaction pathways determine activation energies for breaking C-C bonds on hydrogen atoms. The energy bond found be only one-half that surface. This indicates graphite, a typical nondiamond phase...
The segregation of a hydrogen (H) atom to the monohydride diamond $\mathrm{C}(100)2\ifmmode\times\else\texttimes\fi{}1$ surface from subsurface, which consists two elementary processes lateral migration in subsurface and bulk, has been investigated by ab initio pseudopotential method. Since activation energy barrier (AEB) for H perpendicular dimer rows markedly decreases due presence an defect on surface, it becomes easy diffusion path diffusing atoms tend approach position under hollow...
ABSTRACT Soluble epoxide hydrolase (EC 3.3.2.10) is a key enzyme in the regulation of inflammation and metabolism, whereas, role its N-terminal phosphatase activity (N-phos) has been poorly understood because lack selective inhibitors. Here we report 4-aminobenzoic (Ki 15.3 µm) 3-amino-4-hydroxy benzoic acid 11.7 as competitive inhibitors N-phos.
Medical treatment using high-voltage electric potential (HELP) devices to generate an field (EF) is alternative therapy commonly used in Japan.However, the underlying mechanisms of health benefits this are not fully understood.Therefore, we investigated lysophosphatidylethanolamine (lysoPE) and lysophosphatidylinositol (lysoPI) levels selected reaction monitoring (SRM) analysis plasma samples obtained from healthy human subjects before after exposure a single HELP (9 kV/electrode + 9...
The desorption potential energies of a hydrogen molecule from hydrogenated diamond C(100) surfaces have been calculated by the ab initio pseudopotential method. We found that dihydride surface is less stable than monohydride and can be expected to occur instead phase surface, detailed analysis activation energy for adsorption molecules surfaces. theoretical values are in good agreement with experimental ones.
The electronic states of hydrogen defects in the diamond subsurface have been investigated by ab initio pseudopotential method. We found that a deep level and shallow near valence band maximum energy gap are generated atom complex subsurface, respectively. complexes to be stable under perfectly hydrogenated surface. results provide theoretical background for experimental observations model on p-type surface conduction.
Medical treatment using high-voltage electric potential (HELP) devices to generate an field (EF) is alternative therapy commonly used in Japan.However, the mechanisms underlying health benefits of this are still unclear.Therefore, we investigated effect HELP exposure (9 kV/electrode+9 kV/ electrode, 30 min) on several cytokines and hormones enzyme-linked immunosorbent assays plasma samples obtained from healthy human subjects before after a single session.Immunoreactive interleukin (IL)-1β...
A variety of Artificial Intelligence (AI)-based (Machine Learning) techniques have been developed with regard to in silico prediction Compound–Protein interactions (CPI)—one which is a technique we refer as chemical genomics-based virtual screening (CGBVS). Prediction calculations done via pairwise kernel-based support vector machine (SVM) the main feature CGBVS gives high accuracy, simple implementation and easy handling. We studied whether can identify ligands for targets without ligand...
Background: Eukaryotic elongation factor 2 kinase (eEF2K) regulates the stage of protein synthesis by phosphorylating eEF2, a process related to various diseases including cancer and cardiovascular neurodegenerative diseases. In this study, we describe identification novel eEF2K inhibitors using high-throughput screening fingerprints (HTSFP) generated from predicted profiling compound-protein interactions (CPIs). Methods: We utilized computationally HTSFPs referred as chemical genomics-based...