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Работы, на которые ссылается эта работа

Работ: 93

Работа: 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

    Статья2014Цитирований: 162
    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

    Статья2021Цитирований: 77
    ABI

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

    Axel D. Becke

    Статья1993Цитирований: 74
    ABI

  4. Hirshfeld surface analysis

    Mark A. Spackman, Dylan Jayatilaka

    Статья2008Цитирований: 61
    ABI

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

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

    Статья1980Цитирований: 29
    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

    Статья2017Цитирований: 22
    ABI

  7. Fingerprinting intermolecular interactions in molecular crystals

    Mark A. Spackman, Joshua J. McKinnon

    Статья2002Цитирований: 21
    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

    Статья2022Цитирований: 17
    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

    Статья2021Цитирований: 11
    ABI

  10. Absolute electronegativity and hardness: application to inorganic chemistry

    Ralph G. Pearson

    Статья1988Цитирований: 9
    ABI

  11. Electrophilicity Index

    Robert G. Parr, László von Szentpály, Shubin Liu

    Статья1999Цитирований: 9
    ABI

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

    Christian Jelsch, Krzysztof Ejsmont, Loïc Huder

    Статья2014Цитирований: 8
    ABI

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

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

    Статья1984Цитирований: 7
    ABI

  14. Principles of early drug discovery

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

    Обзорная статья2010Цитирований: 6
    ABI

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

    Priyanka Banerjee, Emanuel Kemmler, Mathias Dunkel +1

    Статья2024Цитирований: 6
    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

    СтатьяSynthesis and Biological EvaluationJournal of Molecular Structure2025Цитирований: 5
    ABI

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

    Sabine Schultes, Chris de Graaf, Eric Haaksma +3

    Статья2010Цитирований: 5
    ABI

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

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

    Статья2008Цитирований: 5
    ABI

  19. The role of ligand efficiency metrics in drug discovery

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

    Обзорная статья2014Цитирований: 5
    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

    Статья2020Цитирований: 5
    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

    Статья2021Цитирований: 5
    ABI

  22. Absolute hardness: companion parameter to absolute electronegativity

    Robert G. Parr, Ralph G. Pearson

    Статья1983Цитирований: 4
    ABI

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

    Khalid Karrouchi, Smaail Radi, Youssef Ramli +4

    Обзорная статья2018Цитирований: 4
    ABI

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

    Elisângela Gonçalves, Slim Smaoui, Miguel Brito +3

    Обзорная статья2024Цитирований: 4
    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

    Статья2014Цитирований: 3
    ABI