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111 та иш

Иш: rac-Diethyl-4-methyl-2-phenyl-6-(2-carbamothioylhydrazineylidene)cyclohex-4-en-1,3-dicarboxylate: Synthesis, characterization and computational studies

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

    George M. Sheldrick

    Мақола2014162 иқтибос
    ABI

  2. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Мақола2011110 иқтибос
    ABI

  3. <i>OLEX2</i>: a complete structure solution, refinement and analysis program

    Oleg V. Dolomanov, Luc J. Bourhis, Richard J. Gildea +2

    Мақола200992 иқтибос
    ABI

  4. VMD: Visual molecular dynamics

    William Humphrey, Andrew Dalke, Klaus Schulten

    Мақола199677 иқтибос
    ABI

  5. <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

  6. Hirshfeld surface analysis

    Mark A. Spackman, Dylan Jayatilaka

    Мақола200861 иқтибос
    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

    Мақола201722 иқтибос
    ABI

  8. Fingerprinting intermolecular interactions in molecular crystals

    Mark A. Spackman, Joshua J. McKinnon

    Мақола200221 иқтибос
    ABI

  9. 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

  10. <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

    Мақола201714 иқтибос
    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

    Мақола202111 иқтибос
    ABI

  12. A quantum theory of molecular structure and its applications

    Richard F. W. Bader

    Шарҳ мақола19918 иқтибос
    ABI

  13. 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

  14. General definition of ring puckering coordinates

    Dieter Cremer, J. A. Pople

    Мақола19757 иқтибос
    ABI

  15. Principles of early drug discovery

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

    Шарҳ мақола20106 иқтибос
    ABI

  16. NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

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

    Мақола20116 иқтибос
    ABI

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

    Priyanka Banerjee, Emanuel Kemmler, Mathias Dunkel +1

    Мақола20246 иқтибос
    ABI

  18. 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

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

    Sabine Schultes, Chris de Graaf, Eric Haaksma +3

    Мақола20105 иқтибос
    ABI

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

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

    Мақола20085 иқтибос
    ABI

  21. The role of ligand efficiency metrics in drug discovery

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

    Шарҳ мақола20145 иқтибос
    ABI

  22. 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

  23. 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

  24. Note on an Approximation Treatment for Many-Electron Systems

    CHR. KN. MØLLER, M. S. Plesset

    Мақола19344 иқтибос
    ABI

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

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

    Мақола20214 иқтибос
    ABI