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45 ta ish

Ish: Phytoconstituents and Medicinal Plants for Anticancer Drug Discovery: Computational Identification of Potent Inhibitors of PIM1 Kinase

  1. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

    M Abraham, Teemu J. Murtola, Roland Schulz +4

    Maqola201530 iqtibos
    ABI

  2. 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

  3. pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

    Douglas E. V. Pires, Tom L. Blundell, David B. Ascher

    Maqola20159 iqtibos
    ABI

  4. Free-energy landscape, principal component analysis, and structural clustering to identify representative conformations from molecular dynamics simulations: The myoglobin case

    Elena Papaleo, Paolo Mereghetti, Piercarlo Fantucci +2

    Maqola20096 iqtibos
    ABI

  5. SWISS‐MODEL and the Swiss‐Pdb Viewer: An environment for comparative protein modeling

    Nicolas Guex, Manuel C. Peitsch

    Maqola19975 iqtibos
    ABI

  6. Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors

    Zhenming Jin, Xiaoyu Du, Yechun Xu +28

    Maqola20205 iqtibos
    ABI

  7. Lead- and drug-like compounds: the rule-of-five revolution

    Christopher A. Lipinski

    Maqola20044 iqtibos
    ABI

  8. Construction of the free energy landscape of biomolecules via dihedral angle principal component analysis

    Alexandros Altis, Moritz Otten, Phuong H. Nguyen +2

    Maqola20084 iqtibos
    ABI

  9. Advancements in Docking and Molecular Dynamics Simulations Towards Ligand-receptor Interactions and Structure-function Relationships

    Ahmad Abu Turab Naqvi, Taj Mohammad, Gulam Mustafa Hasan +1

    Maqola20184 iqtibos
    ABI

  10. Virtual Screening Approach to Identify High-Affinity Inhibitors of Serum and Glucocorticoid-Regulated Kinase 1 among Bioactive Natural Products: Combined Molecular Docking and Simulation Studies

    Taj Mohammad, Shiza Siddiqui, Anas Shamsi +5

    Maqola20204 iqtibos
    ABI

  11. InstaDock: A single-click graphical user interface for molecular docking-based virtual high-throughput screening

    Taj Mohammad, Yash Mathur, Md. Imtaiyaz Hassan

    Maqola20204 iqtibos
    ABI

  12. PASS: prediction of activity spectra for biologically active substances

    Alexey A. Lagunin, Alla Stepanchikova, Dmitrii Filimonov +1

    Maqola20004 iqtibos
    ABI

  13. Identification and evaluation of bioactive natural products as potential inhibitors of human microtubule affinity-regulating kinase 4 (MARK4)

    Taj Mohammad, Faez Iqbal Khan, Kevin A. Lobb +3

    Maqola20184 iqtibos
    ABI

  14. Principal Component Analysis for Protein Folding Dynamics

    Gia G. Maisuradze, Adam Liwo, Harold A. Scheraga

    Maqola20083 iqtibos
    ABI

  15. Identification and evaluation of glutathione conjugate gamma-<scp>l</scp>-glutamyl-<scp>l</scp>-cysteine for improved drug delivery to the brain

    Saman Fatima, Taj Mohammad, Deeba Shamim Jairajpuri +6

    Maqola20193 iqtibos
    ABI

  16. Using AutoDock for Ligand‐Receptor Docking

    Garrett M. Morris, Ruth Huey, Arthur J. Olson

    Maqola20083 iqtibos
    ABI

  17. Drug-like properties and the causes of poor solubility and poor permeability

    Christopher A. Lipinski

    Sharh maqola20003 iqtibos
    ABI

  18. Investigation of deleterious effects of nsSNPs in the <i>POT1</i> gene: a structural genomics‐based approach to understand the mechanism of cancer development

    Mohd. Amir, Vijay Kumar, Taj Mohammad +8

    Maqola20183 iqtibos
    ABI

  19. Investigation of inhibitory potential of quercetin to the pyruvate dehydrogenase kinase 3: Towards implications in anticancer therapy

    Rashmi Dahiya, Taj Mohammad, Sonam Roy +8

    Maqola20193 iqtibos
    ABI

  20. ZINC 15 – Ligand Discovery for Everyone

    Teague Sterling, John J. Irwin

    Maqola20152 iqtibos
    ABI

  21. Determination of Ensemble-Average Pairwise Root Mean-Square Deviation from Experimental B-Factors

    Antonija Kuzmanic, Bojan Žagrović

    Maqola20102 iqtibos
    ABI

  22. Essential dynamics of proteins

    Andrea Amadei, Antonius B. M. Linssen, Herman J. C. Berendsen

    Maqola19932 iqtibos
    ABI

  23. Feeling Nature’s PAINS: Natural Products, Natural Product Drugs, and Pan Assay Interference Compounds (PAINS)

    Jonathan B. Baell

    Sharh maqola20162 iqtibos
    ABI

  24. Identification and Evaluation of Inhibitors of Lipase from Malassezia restricta using Virtual High-Throughput Screening and Molecular Dynamics Studies

    Shahid Ali, Faez Iqbal Khan, Taj Mohammad +3

    Maqola20192 iqtibos
    ABI

  25. Identification of high-affinity inhibitors of SARS-CoV-2 main protease: Towards the development of effective COVID-19 therapy

    Taj Mohammad, Anas Shamsi, Saleha Anwar +6

    Maqola20202 iqtibos
    ABI