primaryodors / primarydock

PrimaryOdors.org molecular docker.
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Predictions: dock.php thinks acetic acid is a 51E2 non-agonist!? #129

Closed electronicsbyjulie closed 2 years ago

electronicsbyjulie commented 2 years ago

It's a very strong agonist and it says so in the input data.

    "fe39d5314aa62ad42f78627f3749c982":
    {
        "full_name": "acetic acid",
        "smiles": "CC(=O)[O-]",
        "aroma":
        {
            "http:\/\/www.thegoodscentscompany.com":
            [
                "acrid",
                "sharp",
                "vinegar"
            ]
        },
        "activity":
        {
            "https:\/\/www.nature.com\/articles\/srep38231":
            {
                "OR51E2":
                {
                    "type": "vsa",
                    "ec50": "-3.7"
                }
            },

Yet despite "type": "vsa", the docker misinterprets acetic acid as a non-agonist:

    "OR51E2":
    {
        "acetic_acid":
        {
            "Inactive": -56.081,
            "Active": -48.548,
            "Prediction": "Inverse Agonist",
            "Actual": "Non-Agonist"
        }
    },