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Computational Drug Discovery Methods

186 works

  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

    ArticleCholinesterase and Neurodegenerative DiseasesJournal of Heterocyclic Chemistry202217 citations
    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

    ArticleNonlinear Optical Materials ResearchJournal of Chemical Crystallography202013 citations
    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

    ArticleComputational Drug Discovery MethodsBiopolymers200610 citations
    ABI

  4. 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

    ArticleRNA and protein synthesis mechanismsJournal of Molecular Recognition20088 citations
    ABI

  5. 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

    ArticleComputational Drug Discovery MethodsJournal of Molecular Recognition20078 citations
    ABI

  6. 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

    ArticleSynthesis and biological activityJournal of Molecular Structure20217 citations
    ABI

  7. 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

    ArticlePlant-based Medicinal ResearchEuropean Journal of Medicinal Chemistry20107 citations
    ABI

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

    Andrey A. Toropov, Kunal Roy

    ArticleComputational Drug Discovery MethodsJournal of Chemical Information and Computer Sciences20037 citations
    ABI

  9. Aconitum and Delphinium alkaloids

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

    ArticlePlant-based Medicinal ResearchEnvironmental Toxicology and Pharmacology20077 citations
    ABI

  10. 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

    ArticleComputational Drug Discovery MethodsNuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms20217 citations
    ABI

  11. 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

    ArticleComputational Drug Discovery MethodsBioorganic & Medicinal Chemistry20076 citations
    ABI

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

    Malakhat A. Turabekova, Bakhtiyor Rasulev

    ArticleComputational Drug Discovery MethodsChemistry of Natural Compounds20056 citations
    ABI

  13. 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

    ArticleComputational Drug Discovery MethodsBioorganic & Medicinal Chemistry20105 citations
    ABI

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

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

    ArticlePlant-based Medicinal ResearchComputational Biology and Chemistry20075 citations
    ABI

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

    Szymon Sękowski, Максим Йонов, Nodira Abdulladjanova +5

    ArticlePhytochemicals and Antioxidant ActivitiesColloids and Surfaces B Biointerfaces20175 citations
    ABI

  16. 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

    ArticleComputational Drug Discovery MethodsAmino Acids20124 citations
    ABI

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

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

    ArticleComputational Drug Discovery MethodsInternational Journal of Peptide Research and Therapeutics20214 citations
    ABI

  18. 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

    ArticleComputational Drug Discovery MethodsRussian Journal of Inorganic Chemistry20004 citations
    ABI

  19. 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

    ArticleComputational Drug Discovery MethodsJournal of Molecular Structure THEOCHEM19984 citations
    ABI

  20. 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

    ArticleComputational Drug Discovery MethodsINDIAN JOURNAL OF CHEMISTRY- SECTION A20053 citations
    ABI

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

    Andrey A. Toropov, Emilio Benfenati

    ArticleComputational Drug Discovery MethodsCurrent Drug Discovery Technologies20073 citations
    ABI

  22. Prediction of the Q-e parameters from structures of transfer chain agents

    Alla P. Toropova, Andrey A. Toropov, В. О. Кудышкин +1

    ArticleComputational Drug Discovery MethodsJournal of Polymer Research20153 citations
    ABI

  23. Design of competitive inhibitory peptides for HMG-CoA reductase and modeling structural preference for short linear peptides

    Valeriy V. Pak, Olim K. Khojimatov, Aleksandr V. Pak +1

    ArticleComputational Drug Discovery MethodsJournal of Molecular Structure20223 citations
    ABI

  24. A Quantitative Structure‐Activity Relationship (QSAR) Study of the Antioxidant Activity of Flavonoids

    Bakhtiyor Rasulev, Н. Д. Абдуллаев, В. Н. Сыров +1

    ArticleFree Radicals and AntioxidantsQSAR & Combinatorial Science20052 citations
    ABI

  25. Structural features of N-acylcytisines

    N. P. Abdullaev, U.S. Makhmudov, Б. Ташходжаев +3

    ArticleSynthesis and biological activityChemistry of Natural Compounds20092 citations
    ABI