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    May 24, 2024

    CDD Vault Update (May 2024 #3): Resume Vault Session & Deep Learning Enhancements: More Hits, Persist Calculated Properties

    Resume session

    A browser tab left inactive will automatically log out of CDD Vault according to the defined timeout period. Logging back in now returns to the exact page or search result instead of starting from a new search (landing page). This is also true when logging out either from the dedicated link or the timeout pop-up.

    CDD Vault’s Deep Learning features now include the option to securely search for structurally similar compounds in the SureChEMBL library of patents. If you do not have Deep Learning enabled in your vault, please contact your account manager or the CDD Vault Support Team to discuss enabling these features in your vault.

    SureChEMBL deep learning similarity search enhancements

    Search for a molecule of interest and navigate to the molecule overview page. With Deep Learning enabled, a link is available to perform a deep learning similarity search using CDD’s proprietary machine learning method in both ChEMBL and SureChEMBL. The pop up window contains the top hits of structurally similar compounds. Now the number of returned hits can be adjusted. Click the settings wheel to adjust the number of returned hits, and to calculate chemical properties. Selected calculated properties will save and be applied to future Deep Learning searches in the same browser.

    Quick Tip: Similarity scores are displayed underneath hits, giving a sense of the novelty of the queried structure.

    This blog is authored by members of the CDD Vault community. CDD Vault is a hosted drug discovery informatics platform that securely manages both private and external biological and chemical data. It provides core functionality including chemical registrationdata visualization, inventory, and electronic lab notebook capabilities.

     

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