metadata.json

{
    "Identifier": "eos8aox",
    "Slug": "cc-signaturizer-3d",
    "Status": "Ready",
    "Title": "Chemical Checker Signaturizer 3D",
    "Description": "Building on the Chemical Checker bioactivity signatures (available as eos4u6p), the authors use the relation between stereoisomers and bioactivity of over 1M compounds to train stereochemically-aware signaturizers that better describe small molecule bioactivity properties. In this implementation we provide the A1, A2, A3, B1, B4 and C3 signatures",
    "Mode": "Pretrained",
    "Input": [
        "Compound"
    ],
    "Input Shape": "Single",
    "Task": [
        "Representation"
    ],
    "Output": [
        "Descriptor"
    ],
    "Output Type": [
        "Float"
    ],
    "Output Shape": "List",
    "Interpretation": "2D projection of bioactivity signatures",
    "Tag": [
        "Descriptor",
        "Bioactivity profile",
        "Embedding"
    ],
    "Publication": "https://www.biorxiv.org/content/10.1101/2024.03.15.584974v1",
    "Source Code": "https://gitlabsbnb.irbbarcelona.org/packages/signaturizer3d",
    "License": "MIT",
    "S3": "https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos8aox.zip",
    "DockerHub": "https://hub.docker.com/r/ersiliaos/eos8aox",
    "Docker Architecture": [
        "AMD64"
    ]
}