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68 ta ish

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

  1. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Maqola2011135 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. VMD: Visual molecular dynamics

    William Humphrey, Andrew Dalke, Klaus Schulten

    Maqola199691 iqtibos
    ABI

  5. Hirshfeld surface analysis

    Mark A. Spackman, Dylan Jayatilaka

    Maqola200879 iqtibos
    ABI

  6. Fingerprinting intermolecular interactions in molecular crystals

    Mark A. Spackman, Joshua J. McKinnon

    Maqola200233 iqtibos
    ABI

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

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

    Maqola198032 iqtibos
    ABI

  8. 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

  9. <i>CrystalExplorer</i>model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems

    Campbell F. R. Mackenzie, Peter R. Spackman, Dylan Jayatilaka +1

    MaqolaOchiq kirish201727 iqtibos
    ABI

  10. 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

  11. 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

  12. A quantum theory of molecular structure and its applications

    Richard F. W. Bader

    Sharh maqola199111 iqtibos
    ABI

  13. 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

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

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

    Maqola198410 iqtibos
    ABI

  15. Principles of early drug discovery

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

    Sharh maqolaOchiq kirish20108 iqtibos
    ABI

  16. 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

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

    Priyanka Banerjee, Emanuel Kemmler, Mathias Dunkel +1

    Maqola20248 iqtibos
    ABI

  18. NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

    Julia Contreras‐García, Erin R. Johnson, Shahar Keinan +4

    Maqola20116 iqtibos
    ABI

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

    Sabine Schultes, Chris de Graaf, Eric Haaksma +3

    Maqola20106 iqtibos
    ABI

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

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

    Maqola20086 iqtibos
    ABI

  21. The role of ligand efficiency metrics in drug discovery

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

    Sharh maqola20146 iqtibos
    ABI

  22. 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

  23. 1,3‐Dipolar Cycloadditions. Past and Future

    Rolf Huisgen

    Maqola19635 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. The emerging understanding of sickle cell disease

    G. R. Serjeant

    Sharh maqola20014 iqtibos
    ABI