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Computational Drug Discovery Methods

186 ta ish

  1. Design, synthesis, in vitro evaluation of a new pyrrolo[1,2‐<i>a</i>]thiazolo[5,4‐<i>d</i>]pyrimidinone derivatives as cholinesterase inhibitors against Alzheimer's disease

    Yan Zeng, Lifei Nie, Liu Liu +6

    MaqolaCholinesterase and Neurodegenerative DiseasesJournal of Heterocyclic Chemistry202218 iqtibos
    ABI

  2. Synthesis of the Three Mixed-ligand Metal Complexes and One Organic Salt of 3,5-Dinitrobenzoic Acid for Biopharmaceutical Optimization Through Monoethanolamine: Structures and DFT Studies of Complexes

    Avazbek B. Ibragimov, Jamshid Ashurov, Aziz B. Ibragimov +1

    MaqolaOchiq kirishNonlinear Optical Materials ResearchJournal of Chemical Crystallography202014 iqtibos
    ABI

  3. Peptide design of a competitive inhibitor for HMG‐CoA reductase based on statin structure

    Valeriy V. Pak, Sung Hee Kim, Minseon Koo +3

    MaqolaComputational Drug Discovery MethodsBiopolymers200610 iqtibos
    ABI

  4. The features of Auger destruction in quasi-one-dimensional objects of inorganic and organic nature

    Б. Л. Оксенгендлер, А Х Аширметов, N. N. Turaeva +4

    MaqolaOchiq kirishComputational Drug Discovery MethodsNuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms202110 iqtibos
    ABI

  5. Modeling an active conformation for linear peptides and design of a competitive inhibitor for HMG‐CoA reductase

    Valeriy V. Pak, Minseon Koo, Min Jung Kim +3

    MaqolaOchiq kirishRNA and protein synthesis mechanismsJournal of Molecular Recognition20088 iqtibos
    ABI

  6. Recognized sequence and conformation in design of linear peptides as a competitive inhibitor for HMG‐CoA reductase

    Valeriy V. Pak, Minseon Koo, L. M. Yun +1

    MaqolaComputational Drug Discovery MethodsJournal of Molecular Recognition20078 iqtibos
    ABI

  7. QSPR Modeling of Stability Constants of Coordination Compounds by Optimization of Correlation Weights of Local Graph Invariants

    Alla P. Toropova, Andrey A. Toropov, M. M. Ishankhodzhaeva +1

    MaqolaComputational Drug Discovery MethodsRussian Journal of Inorganic Chemistry20008 iqtibos
    ABI

  8. Synthesis, bioinformatics and biological evaluation of novel pyridine based on 8-hydroxyquinoline derivatives as antibacterial agents: DFT, molecular docking and ADME/T studies

    Mohamed Rbaa, Asmaa Oubihi, Halima Hajji +7

    MaqolaSynthesis and biological activityJournal of Molecular Structure20217 iqtibos
    ABI

  9. Aconitum and Delphinium alkaloids of curare-like activity. QSAR analysis and molecular docking of alkaloids into AChBP

    Malakhat A. Turabekova, Bakhtiyor Rasulev, F. N. Dzhakhangirov +2

    MaqolaPlant-based Medicinal ResearchEuropean Journal of Medicinal Chemistry20107 iqtibos
    ABI

  10. QSPR Modeling of Lipid-Water Partition Coefficient by Optimization of Correlation Weights of Local Graph Invariants

    Andrey A. Toropov, Kunal Roy

    MaqolaComputational Drug Discovery MethodsJournal of Chemical Information and Computer Sciences20037 iqtibos
    ABI

  11. Aconitum and Delphinium alkaloids

    Malakhat A. Turabekova, Bakhtiyor Rasulev, F. N. Dzhakhangirov +1

    MaqolaPlant-based Medicinal ResearchEnvironmental Toxicology and Pharmacology20077 iqtibos
    ABI

  12. Channelopathy Activity Of A-41(Propyl Ester of Gallic Acid): Experimental and Computational Study of Antihypertensive Activity

    Shodiyakhon Sodiqova, Shokhida Kadirova, Anvar Zaynabiddinov +8

    MaqolaOchiq kirishComputational Drug Discovery MethodsTrends in Sciences20256 iqtibos
    ABI

  13. Binding effect and design of a competitive inhibitory peptide for HMG-CoA reductase through modeling of an active peptide backbone

    Valeriy V. Pak, Minseon Koo, Min Jung Kim +2

    MaqolaComputational Drug Discovery MethodsBioorganic & Medicinal Chemistry20076 iqtibos
    ABI

  14. QSAR Analysis of the Structure—Toxicity Relationship of Aconitum and Delphinium Diterpene Alkaloids

    Malakhat A. Turabekova, Bakhtiyor Rasulev

    MaqolaComputational Drug Discovery MethodsChemistry of Natural Compounds20056 iqtibos
    ABI

  15. SMILES in QSPR/QSAR Modeling: Results and Perspectives

    Andrey A. Toropov, Emilio Benfenati

    MaqolaComputational Drug Discovery MethodsCurrent Drug Discovery Technologies20075 iqtibos
    ABI

  16. Peptide fragmentation as an approach in modeling of an active peptide and designing a competitive inhibitory peptide for HMG-CoA reductase

    Valeriy V. Pak, Minseon Koo, Dae Young Kwon +2

    MaqolaComputational Drug Discovery MethodsBioorganic & Medicinal Chemistry20105 iqtibos
    ABI

  17. Aconitum and Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na+ channels

    Malakhat A. Turabekova, Bakhtiyor Rasulev, Mikhail G. Levkovich +2

    MaqolaOchiq kirishPlant-based Medicinal ResearchComputational Biology and Chemistry20075 iqtibos
    ABI

  18. Interaction of α-synuclein with Rhus typhina tannin – Implication for Parkinson’s disease

    Szymon Sękowski, Максим Йонов, Nodira Abdulladjanova +5

    MaqolaOchiq kirishPhytochemicals and Antioxidant ActivitiesColloids and Surfaces B Biointerfaces20175 iqtibos
    ABI

  19. N-2 Polyphenol Targets Vascular Calcium Channels to Exert Antihypertensive Effects: In Vitro and In Vivo Evaluation

    Alikhon Khasanov, Izzatullo Abdullaev, Shokhida Kadirova +8

    MaqolaOchiq kirishComputational Drug Discovery MethodsTrends in Sciences20255 iqtibos
    ABI

  20. 3D weighting of molecular descriptors for QSPR/QSAR by the method of ideal symmetry (MIS). 1. Application to boiling points of alkanes

    Andrey A. Toropov, Alla P. Toropova, Т. Т. Исмаилов +1

    MaqolaComputational Drug Discovery MethodsJournal of Molecular Structure THEOCHEM19985 iqtibos
    ABI

  21. Simplified molecular input line entry system (SMILES) as an alternative for constructing quantitative structure-property relationships (QSPR)

    Andrey A. Toropov, Alla P. Toropova, Dilya V. Mukhamedzhanova +1

    MaqolaComputational Drug Discovery MethodsINDIAN JOURNAL OF CHEMISTRY- SECTION A20054 iqtibos
    ABI

  22. Additive SMILES-based optimal descriptors in QSAR modelling bee toxicity: Using rare SMILES attributes to define the applicability domain

    Andrey A. Toropov, Emilio Benfenati

    MaqolaComputational Drug Discovery MethodsBioorganic & Medicinal Chemistry20084 iqtibos
    ABI

  23. Design of a highly potent inhibitory peptide acting as a competitive inhibitor of HMG-CoA reductase

    Valeriy V. Pak, Minseon Koo, Dae Young Kwon +1

    MaqolaComputational Drug Discovery MethodsAmino Acids20124 iqtibos
    ABI

  24. Design of Tripeptides as a Competitive Inhibitor for HMG-CoA Reductase

    Valeriy V. Pak, Dae Yong Kwon, Olim K. Khojimatov +2

    MaqolaComputational Drug Discovery MethodsInternational Journal of Peptide Research and Therapeutics20214 iqtibos
    ABI

  25. TabNet and TabTransformer: Novel Deep Learning Models for Chemical Toxicity Prediction in Comparison With Machine Learning

    Firas Mahmood Mustafa, Ali Fawzi Al‐Hussainy, Hardik Doshi +10

    MaqolaComputational Drug Discovery MethodsJournal of Applied Toxicology20253 iqtibos
    ABI