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    May 17, 2024

    CDD Vault Update (May 2024 #2): View Assay Ontologies, SureChEMBL Deep Learning Similarity Search, Merge/Split ELN Table Cells, File Previews in ELN

    View assay ontology branches

    Protocol forms in CDD Vault facilitate assay informatics. Vault administrators create protocol forms under the Settings->Vault->Protocol Forms page. Utilize fields from two public ontologies: ‘Common assay template’ and ‘Pistoia Alliance assay template’. Click the ‘view’ link next to the field name to see the terms for that specific branch. To add an ontology field to the form area, simply drag and drop it into the body of the form.

    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

    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. Click the ID links above each structure to navigate to that structure’s ChEMBL or SureChEMBL page. Calculate select chemical properties by clicking the gear icon at the top of the pop up page. Structures can be reorganized by scaffold and downloaded to an excel spreadsheet that contains the SMILES string for each structure.

    Merge/split cells, rows & columns in ELN tables

    Create a table in an ELN entry, select multiple cells, either in the same column or row, and use the merge icon in the toolbar.

    Note: This feature is only available in the new pre-release version 2 of CDD Vault’s ELN. If you wish to enable the ELN pre-release, please contact your account manager or the CDD Support Team.

    Preview an image file attached to an ELN entry

    Previously, clicking on an attached file would download it. Now, click on the image or pdb preview to open a file preview window where the image can be zoomed in or out, and downloaded. An explicit download icon is also available when hovering over the attachement.

    *Note: This feature is only available in the new pre-release version 2 of CDD Vault’s ELN. If you wish to enable the ELN pre-release, please contact your account manager or the CDD Support Team.

    Preview an image file in ELN entry

    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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