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Ish: Schiff bases derived from 2-acetylcyclopentan-1-one with acetohydrazide and benzohydrazide: Synthesis, X-ray and DFT characterization, and in silico evaluation as potential hemoglobin S inhibitors for sickle cell disease

  1. Crystal structure refinement with<i>SHELXL</i>

    George M. Sheldrick

    MaqolaOchiq kirish2014189 iqtibos
    ABI

  2. <i>CrystalExplorer</i>: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals

    Peter R. Spackman, Michael J. Turner, Joshua J. McKinnon +4

    MaqolaOchiq kirish2021102 iqtibos
    ABI

  3. Density-functional thermochemistry. III. The role of exact exchange

    Axel D. Becke

    Maqola199399 iqtibos
    ABI

  4. Hirshfeld surface analysis

    Mark A. Spackman, Dylan Jayatilaka

    Maqola200879 iqtibos
    ABI

  5. Fingerprinting intermolecular interactions in molecular crystals

    Mark A. Spackman, Joshua J. McKinnon

    Maqola200233 iqtibos
    ABI

  6. Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

    R. Krishnan, J. Stephen Binkley, Rolf Seeger +1

    Maqola198032 iqtibos
    ABI

  7. SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

    Antoine Daina, Olivier Michielin, Vincent Zoete

    MaqolaOchiq kirish201731 iqtibos
    ABI

  8. CB-Dock2: improved protein–ligand blind docking by integrating cavity detection, docking and homologous template fitting

    Yang Liu, Xiaocong Yang, Jianhong Gan +3

    Maqola202223 iqtibos
    ABI

  9. AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings

    Jérôme Eberhardt, Diogo Santos‐Martins, Andreas F. Tillack +1

    Maqola202117 iqtibos
    ABI

  10. Quantum Mechanical Continuum Solvation Models

    Jacopo Tomasi, Benedetta Mennucci, Roberto Cammi

    Sharh maqola200512 iqtibos
    ABI

  11. The enrichment ratio of atomic contacts in crystals, an indicator derived from the Hirshfeld surface analysis

    Christian Jelsch, Krzysztof Ejsmont, Loïc Huder

    Maqola201411 iqtibos
    ABI

  12. Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets

    Michael J. Frisch, John A. Pople, J. Stephen Binkley

    Maqola198410 iqtibos
    ABI

  13. Novel 2-benzoyl-3-hydroxy-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazole: Synthesis, characterization and computational analysis

    К. Г. Авезов, Bako B. Umarov, Bakhtiyor Ganiev +4

    MaqolaSynthesis and Biological EvaluationJournal of Molecular Structure20259 iqtibos
    ABI

  14. Principles of early drug discovery

    J. P. HUGHES, S. Rees, S. Barret Kalindjian +1

    Sharh maqolaOchiq kirish20108 iqtibos
    ABI

  15. RCSB Protein Data Bank: Architectural Advances Towards Integrated Searching and Efficient Access to Macromolecular Structure Data from the PDB Archive

    Yana Rose, José M. Duarte, Robert Lowe +8

    Maqola20208 iqtibos
    ABI

  16. ProTox 3.0: a webserver for the prediction of toxicity of chemicals

    Priyanka Banerjee, Emanuel Kemmler, Mathias Dunkel +1

    Maqola20248 iqtibos
    ABI

  17. Features of the 4-dimethylaminobenzoylhydrazone ethyl ester of 2.4-dioxopentanoic acid

    Bako B. Umarov, М. А. Турсунов, Jamshid Ashurov +5

    MaqolaOchiq kirishSynthesis and Characterization of Heterocyclic CompoundsBIO Web of Conferences20246 iqtibos
    ABI

  18. Ligand efficiency as a guide in fragment hit selection and optimization

    Sabine Schultes, Chris de Graaf, Eric Haaksma +3

    Maqola20106 iqtibos
    ABI

  19. Ligand Binding Efficiency: Trends, Physical Basis, and Implications

    Charles H. Reynolds, Brett A. Tounge, Scott D. Bembenek

    Maqola20086 iqtibos
    ABI

  20. The role of ligand efficiency metrics in drug discovery

    Andrew L. Hopkins, György M. Keserű, Paul D. Leeson +2

    Sharh maqola20146 iqtibos
    ABI

  21. Target-based drug discovery, ADMET profiling and bioactivity studies of antibiotics as potential inhibitors of SARS-CoV-2 main protease (Mpro)

    Misbaudeen Abdul-Hammed, Ibrahim Olaide Adedotun, Victoria Adeola Falade +3

    Maqola20216 iqtibos
    ABI

  22. Computational analysis of aspirin

    Larisa E. Alkhimova, Maria G. Babashkina, Damir A. Safin

    Maqola20216 iqtibos
    ABI

  23. Time-dependent interaction of benzohydrazide with trifluoroacetyl-2-furanoylmethane: Hydrazone versus pyrazoline formation

    Elizaveta V. Panova, М. А. Турсунов, Maftuna J. Ruzieva +2

    MaqolaSynthesis and Characterization of PyrrolesJournal of Molecular Structure20265 iqtibos
    ABI

  24. Sickle Cell Disease: Current Drug Treatments and Functional Foods with Therapeutic Potential

    Elisângela Gonçalves, Slim Smaoui, Miguel Brito +3

    Sharh maqola20245 iqtibos
    ABI

  25. Favipiravir: insight into the crystal structure, Hirshfeld surface analysis and computational study

    Maria G. Babashkina, Antonio Frontera, Alexander V. Kertman +3

    Maqola20215 iqtibos
    ABI