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93 та иш

Иш: A pyrazoline-thioamide hybrid: Synthesis, crystal structure, electronic landscape and in silico targeting of hemoglobin S

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

    George M. Sheldrick

    Мақола2014162 иқтибос
    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

    Мақола202177 иқтибос
    ABI

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

    Axel D. Becke

    Мақола199374 иқтибос
    ABI

  4. Hirshfeld surface analysis

    Mark A. Spackman, Dylan Jayatilaka

    Мақола200861 иқтибос
    ABI

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

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

    Мақола198029 иқтибос
    ABI

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

    Antoine Daina, Olivier Michielin, Vincent Zoete

    Мақола201722 иқтибос
    ABI

  7. Fingerprinting intermolecular interactions in molecular crystals

    Mark A. Spackman, Joshua J. McKinnon

    Мақола200221 иқтибос
    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

    Мақола202217 иқтибос
    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

    Мақола202111 иқтибос
    ABI

  10. Absolute electronegativity and hardness: application to inorganic chemistry

    Ralph G. Pearson

    Мақола19889 иқтибос
    ABI

  11. Electrophilicity Index

    Robert G. Parr, László von Szentpály, Shubin Liu

    Мақола19999 иқтибос
    ABI

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

    Christian Jelsch, Krzysztof Ejsmont, Loïc Huder

    Мақола20148 иқтибос
    ABI

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

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

    Мақола19847 иқтибос
    ABI

  14. Principles of early drug discovery

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

    Шарҳ мақола20106 иқтибос
    ABI

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

    Priyanka Banerjee, Emanuel Kemmler, Mathias Dunkel +1

    Мақола20246 иқтибос
    ABI

  16. 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

    МақолаSynthesis and Biological EvaluationJournal of Molecular Structure20255 иқтибос
    ABI

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

    Sabine Schultes, Chris de Graaf, Eric Haaksma +3

    Мақола20105 иқтибос
    ABI

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

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

    Мақола20085 иқтибос
    ABI

  19. The role of ligand efficiency metrics in drug discovery

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

    Шарҳ мақола20145 иқтибос
    ABI

  20. 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

    Мақола20205 иқтибос
    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

    Мақола20215 иқтибос
    ABI

  22. Absolute hardness: companion parameter to absolute electronegativity

    Robert G. Parr, Ralph G. Pearson

    Мақола19834 иқтибос
    ABI

  23. Synthesis and Pharmacological Activities of Pyrazole Derivatives: A Review

    Khalid Karrouchi, Smaail Radi, Youssef Ramli +4

    Шарҳ мақола20184 иқтибос
    ABI

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

    Elisângela Gonçalves, Slim Smaoui, Miguel Brito +3

    Шарҳ мақола20244 иқтибос
    ABI

  25. iLOGP: A Simple, Robust, and Efficient Description of <i>n</i>-Octanol/Water Partition Coefficient for Drug Design Using the GB/SA Approach

    Antoine Daina, Olivier Michielin, Vincent Zoete

    Мақола20143 иқтибос
    ABI