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66 ta ish

Ish: 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

    Maqola2014162 iqtibos
    ABI

  2. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Maqola2011110 iqtibos
    ABI

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

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

    Maqola200992 iqtibos
    ABI

  4. VMD: Visual molecular dynamics

    William Humphrey, Andrew Dalke, Klaus Schulten

    Maqola199677 iqtibos
    ABI

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

    Axel D. Becke

    Maqola199374 iqtibos
    ABI

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

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

    Maqola198029 iqtibos
    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

    Maqola201722 iqtibos
    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

    Maqola202217 iqtibos
    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

    Maqola202111 iqtibos
    ABI

  10. A quantum theory of molecular structure and its applications

    Richard F. W. Bader

    Sharh maqola19918 iqtibos
    ABI

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

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

    Maqola19847 iqtibos
    ABI

  12. Principles of early drug discovery

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

    Sharh maqola20106 iqtibos
    ABI

  13. NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

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

    Maqola20116 iqtibos
    ABI

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

    Priyanka Banerjee, Emanuel Kemmler, Mathias Dunkel +1

    Maqola20246 iqtibos
    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

    MaqolaSynthesis and Biological EvaluationJournal of Molecular Structure20255 iqtibos
    ABI

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

    Sabine Schultes, Chris de Graaf, Eric Haaksma +3

    Maqola20105 iqtibos
    ABI

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

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

    Maqola20085 iqtibos
    ABI

  18. The role of ligand efficiency metrics in drug discovery

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

    Sharh maqola20145 iqtibos
    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

    Maqola20205 iqtibos
    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

    Maqola20215 iqtibos
    ABI

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

    Elisângela Gonçalves, Slim Smaoui, Miguel Brito +3

    Sharh maqola20244 iqtibos
    ABI

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

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

    Maqola20214 iqtibos
    ABI

  23. Computational analysis of aspirin

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

    Maqola20214 iqtibos
    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

    Maqola20224 iqtibos
    ABI

  25. Computational Analysis of Molnupiravir

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

    Maqola20224 iqtibos
    ABI