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  • Aspafilioside E

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    Fachrurrazie Fachrurrazie
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    The document summarizes the results of a virtual screening experiment to identify potential ligand binding modes against a target protein. It detected 8 CPUs, analyzed the binding site, performed an exhaustive search, and refined the top 9 scoring poses. The top-ranked pose had an affinity of -8.6 kcal/mol and bound in the same position as the other poses.

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    The document summarizes the results of a virtual screening experiment to identify potential ligand binding modes against a target protein. It detected 8 CPUs, analyzed the binding site, performed an exhaustive search, and refined the top 9 scoring poses. The top-ranked pose had an affinity of -8.6 kcal/mol and bound in the same position as the other poses.

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    4 views1 page

    Aspafilioside E

    Uploaded by

    Fachrurrazie Fachrurrazie
    The document summarizes the results of a virtual screening experiment to identify potential ligand binding modes against a target protein. It detected 8 CPUs, analyzed the binding site, performed an exhaustive search, and refined the top 9 scoring poses. The top-ranked pose had an affinity of -8.6 kcal/mol and bound in the same position as the other poses.

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    © All Rights Reserved
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    of 1

    WARNING: The search space volume > 27000 Angstrom^3 (See FAQ)

    Output will be D:\multiple_ligands\\ligd\Aspafilioside_E_out.pdbqt


    Detected 8 CPUs
    Reading input ... done.
    Setting up the scoring function ... done.
    Analyzing the binding site ... done.
    Using random seed: -312197472
    Performing search ...
    0% 10 20 30 40 50 60 70 80 90 100%
    |----|----|----|----|----|----|----|----|----|----|
    ***************************************************
    done.
    Refining results ... done.

    mode | affinity | dist from best mode


    | (kcal/mol) | rmsd l.b.| rmsd u.b.
    -----+------------+----------+----------
    1 -8.6 0.000 0.000
    2 -8.3 82.564 85.401
    3 -7.8 57.437 67.862
    4 -7.8 2.650 4.119
    5 -7.5 2.396 4.423
    6 -7.5 1.609 3.270
    7 -7.4 59.688 68.265
    8 -7.3 2.887 5.240
    9 -7.3 82.615 84.764
    Writing output ... done.

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