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Hot spot profiles of SARS-CoV-2 and human ACE2 receptor protein protein interaction obtained by density functional tight binding fragment molecular orbital method

Scientific reports, 2020-10, Vol.10 (1), p.16862-16862, Article 16862

2020

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Development of Natural Compound Molecular Fingerprint (NC-MFP) with the Dictionary of Natural Products (DNP) for natural product-based drug development

Journal of cheminformatics, 2020-01, Vol.12 (1), p.6-17, Article 6

2020

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Application of the fragment molecular orbital method to discover novel natural products for prion disease

Scientific reports, 2018-08, Vol.8 (1), p.13063-9, Article 13063

2018

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Prediction of polyreactive and nonspecific single-chain fragment variables through structural biochemical features and protein language-based descriptors

BMC bioinformatics, 2022-12, Vol.23 (1), p.520-19, Article 520

2022

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PreMetabo: An in silico phase I and II drug metabolism prediction platform

Drug metabolism and pharmacokinetics, 2020-08, Vol.35 (4), p.361-367

2020

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Development of pharmacophore-based classification model for activators of constitutive androstane receptor

Drug metabolism and pharmacokinetics, 2017-06, Vol.32 (3), p.172-178

2017

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Synthesis of C-4-modified zanamivir analogs as neuraminidase inhibitors and their anti-AIV activities

European journal of medicinal chemistry, 2012-08, Vol.54, p.764-770

2012

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Hypnotic effects and GABAergic mechanism of licorice (Glycyrrhiza glabra) ethanol extract and its major flavonoid constituent glabrol

Bioorganic & medicinal chemistry, 2012-06, Vol.20 (11), p.3493-3501

2012

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De novo molecular design with deep molecular generative models for PPI inhibitors

Briefings in bioinformatics, 2022-07, Vol.23 (4)

2022

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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

BMC bioinformatics, 2023-12, Vol.24 (1), p.475-475, Article 475

2023

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Investigation of protein-protein interactions and hot spot region between PD-1 and PD-L1 by fragment molecular orbital method

Scientific reports, 2019-11, Vol.9 (1), p.16727-11, Article 16727

2019

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Leveraging the Fragment Molecular Orbital Method to Explore the PLK1 Kinase Binding Site and Polo-Box Domain for Potent Small-Molecule Drug Design

International journal of molecular sciences, 2023-11, Vol.24 (21), p.15639

2023

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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

International journal of molecular sciences, 2024-05, Vol.25 (10), p.5358

2024

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Comprehensive strategies of machine-learning-based quantitative structure-activity relationship models

iScience, 2021-09, Vol.24 (9), p.103052-103052, Article 103052

2021

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Fragment molecular orbital-based variational quantum eigensolver for quantum chemistry in the age of quantum computing

Scientific reports, 2024-01, Vol.14 (1), p.2422-2422, Article 2422

2024

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The efficacy of the food-grade antimicrobial xanthorrhizol against Staphylococcus aureus is associated with McsL channel expression

Frontiers in microbiology, 2024-07, Vol.15, p.1439009

2024

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robust method for searching the smallest set of smallest rings with a path-included distance matrix

Proceedings of the National Academy of Sciences - PNAS, 2009-10, Vol.106 (41), p.17355-17358

2009

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In silico discovery of quinoxaline derivatives as novel LRP5/6-sclerostin interaction inhibitors

Bioorganic & medicinal chemistry letters, 2018-04, Vol.28 (6), p.1116-1121

2018

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Identification of Novel Natural Product Inhibitors against Matrix Metalloproteinase 9 Using Quantum Mechanical Fragment Molecular Orbital-Based Virtual Screening Methods

International journal of molecular sciences, 2022-04, Vol.23 (8), p.4438

2022

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Quantum computational study of chloride attack on chloromethane for chemical accuracy and quantum noise effects with UCCSD and k-UpCCGSD ansatzes

Scientific reports, 2022-05, Vol.12 (1), p.7495-7495, Article 7495

2022

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Tyrosinase-Targeting Gallacetophenone Inhibits Melanogenesis in Melanocytes and Human Skin-Equivalents

International journal of molecular sciences, 2020-04, Vol.21 (9), p.3144

2020

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Hot Spot Analysis of YAP-TEAD Protein-Protein Interaction Using the Fragment Molecular Orbital Method and Its Application for Inhibitor Discovery

Cancers, 2021-08, Vol.13 (16), p.4246

2021

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Incorporation of Hydrogen Bond Angle Dependency into the Generalized Solvation Free Energy Density Model

Journal of chemical information and modeling, 2018-04, Vol.58 (4), p.761-772

2018

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Targeting FLT3-TAZ signaling to suppress drug resistance in blast phase chronic myeloid leukemia

Molecular cancer, 2023-11, Vol.22 (1), p.1-177, Article 177

2023

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Intracellular Loop in the Brain Isoforms of Anoctamin 2 Channels Regulates Calcium-dependent Activation

Experimental Neurobiology, 2023, 32(3), , pp.133-146

2023

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Hot spot profiles of SARS-CoV-2 and human ACE2 receptor protein protein interaction obtained by density functional tight binding fragment molecular orbital method

Development of Natural Compound Molecular Fingerprint (NC-MFP) with the Dictionary of Natural Products (DNP) for natural product-based drug development

Application of the fragment molecular orbital method to discover novel natural products for prion disease

Prediction of polyreactive and nonspecific single-chain fragment variables through structural biochemical features and protein language-based descriptors

PreMetabo: An in silico phase I and II drug metabolism prediction platform

Development of pharmacophore-based classification model for activators of constitutive androstane receptor

Synthesis of C-4-modified zanamivir analogs as neuraminidase inhibitors and their anti-AIV activities

Hypnotic effects and GABAergic mechanism of licorice (Glycyrrhiza glabra) ethanol extract and its major flavonoid constituent glabrol

De novo molecular design with deep molecular generative models for PPI inhibitors

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

Investigation of protein-protein interactions and hot spot region between PD-1 and PD-L1 by fragment molecular orbital method

Leveraging the Fragment Molecular Orbital Method to Explore the PLK1 Kinase Binding Site and Polo-Box Domain for Potent Small-Molecule Drug Design

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

Comprehensive strategies of machine-learning-based quantitative structure-activity relationship models

Fragment molecular orbital-based variational quantum eigensolver for quantum chemistry in the age of quantum computing

The efficacy of the food-grade antimicrobial xanthorrhizol against Staphylococcus aureus is associated with McsL channel expression

robust method for searching the smallest set of smallest rings with a path-included distance matrix

In silico discovery of quinoxaline derivatives as novel LRP5/6-sclerostin interaction inhibitors

Identification of Novel Natural Product Inhibitors against Matrix Metalloproteinase 9 Using Quantum Mechanical Fragment Molecular Orbital-Based Virtual Screening Methods

Quantum computational study of chloride attack on chloromethane for chemical accuracy and quantum noise effects with UCCSD and k-UpCCGSD ansatzes

Tyrosinase-Targeting Gallacetophenone Inhibits Melanogenesis in Melanocytes and Human Skin-Equivalents

Hot Spot Analysis of YAP-TEAD Protein-Protein Interaction Using the Fragment Molecular Orbital Method and Its Application for Inhibitor Discovery

Incorporation of Hydrogen Bond Angle Dependency into the Generalized Solvation Free Energy Density Model

Targeting FLT3-TAZ signaling to suppress drug resistance in blast phase chronic myeloid leukemia

Intracellular Loop in the Brain Isoforms of Anoctamin 2 Channels Regulates Calcium-dependent Activation

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