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Иш: Synthesis and structural elucidation of a trifluoromethylated cyclopentene hydrazone: a combined X-ray and computational study

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

    Axel D. Becke

    Мақола199374 иқтибос
    ABI

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

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

    Мақола198029 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. 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. A quantum theory of molecular structure and its applications

    Richard F. W. Bader

    Шарҳ мақола19918 иқтибос
    ABI

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

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

    Мақола19847 иқтибос
    ABI

  12. Principles of early drug discovery

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

    Шарҳ мақола20106 иқтибос
    ABI

  13. NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

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

    Мақола20116 иқтибос
    ABI

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

    Priyanka Banerjee, Emanuel Kemmler, Mathias Dunkel +1

    Мақола20246 иқтибос
    ABI

  15. 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

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

    Sabine Schultes, Chris de Graaf, Eric Haaksma +3

    Мақола20105 иқтибос
    ABI

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

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

    Мақола20085 иқтибос
    ABI

  18. The role of ligand efficiency metrics in drug discovery

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

    Шарҳ мақола20145 иқтибос
    ABI

  19. 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

  20. 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

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

    Elisângela Gonçalves, Slim Smaoui, Miguel Brito +3

    Шарҳ мақола20244 иқтибос
    ABI

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

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

    Мақола20214 иқтибос
    ABI

  23. Computational analysis of aspirin

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

    Мақола20214 иқтибос
    ABI

  24. A readily available structural analogue of integrastatins A and B: Insight into the crystal structure, Hirshfeld surface analysis and computational study

    Larisa E. Alkhimova, Tatyana M. Burkhanova, Maria G. Babashkina +1

    Мақола20224 иқтибос
    ABI

  25. Computational Analysis of Molnupiravir

    Artem V. Sharov, Tatyana M. Burkhanova, Tuğba Taşkın‐Tok +2

    Мақола20224 иқтибос
    ABI