6 datasets found

Formats: JSON Tags: chemical database

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  • Mcule database

    The Mcule database is a collection of purchasable compounds within known stock amounts. The network has 6,369,219 nodes and 8,808,841 edges.

  • PubChem

    The PubChem database is a comprehensive repository of chemical compounds, with each compound having a unique identifier.

  • BindingDB

    The dataset is used for compound-protein binding affinity prediction, and it contains 218,615 compound-protein pairs.

  • ZINC250K

    The ZINC250K dataset is a large dataset of molecules used for molecular design and generation. It contains 250,000 molecules with their corresponding properties and structures.

  • DrugBank

    The dataset used in the paper is a sparse user-item interaction matrix, a protein-protein similarity matrix, and a drug-drug similarity matrix.

  • ChEMBL

    The ChEMBL dataset is a large collection of bioactive molecules, with over 10 million molecules, that can be used for various machine learning tasks, including molecular design.
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