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ChEMBL
Database File Download JavaScript Jupyter Python REST REST Service Text mining Topic modeling
  1. Workflow
    Extract SMILES or other data from ChEMBL
    Giribio Nyroindia Chembl
    +5
    Pull any data (SMILES, Activity, Assay, others from ChEMBL via API GET services) Input: CSV or List of ChEMBL ID (Target or Molec…
    nyroindia > Workshops by Girinath (@giribio) on CADD > GGP2113_ChEMBLSMILES
    1
    nyroindia
  2. Workflow
    Generate predictions with ONNX
    Machine learning PyTorch ChEMBL
    +3
    This workfow uses a multitask neural network built using PyTorch and saved to the ONNX format to generate predictions. The networ…
    knime > Life Sciences > Cheminformatics > ONNX > Generate ChEMBL Predictions
    1
    knime
  3. Workflow
    Input ChEMBL Activities for 4D-QSAR
    Drug Discovery Drug Design Cheminformatics
    +6
    There has been no description set for this workflow's metadata.
    arashsadri > Biological Sciences and Physics Unified Internal Evolution and Urging the Second Scientific Revolution > Input ChEMBL Activities for 4D-QSAR
    1
    arashsadri
  4. Workflow
    Simple Matched Molecular Pairs (MMP) Example
    Matched Molecular Pairs MMP MMPA
    +4
    This workflow provides a simple example of generating matched molecular pairs (MMPs) from a set of compounds and using them to pr…
    knime > Examples > 99_Community > 04_Vernalis > 03_Simple_MMP_Example
    1
    knime
  5. Workflow
    Generate predictions with ONNX
    Machine learning PyTorch ChEMBL
    +3
    This workfow uses a multitask neural network built using PyTorch and saved to the ONNX format to generate predictions. The networ…
    seritaka > Public > Generate ChEMBL Predictions
    0
    seritaka
  6. Workflow
    SureChEMBLccs_To_Table
    SureChEMBL ChEMBL Patent
    This workflow converts csv files of SureChEMBLccs to a KNIME table. Since there are more than 20 million rows of data, it takes t…
    tymsk3891 > Public > ChEMBL > SureChEMBLccs_To_Table
    0
    tymsk3891
  7. Workflow
    W1_Data_acquisition_from_ChEMBL
    ChEMBL Web service query Data filtering & formatting
    +1
    Information on compound structure, bioactivity and associated targets is organized in databases such as ChEMBL, PubChem, or DrugB…
    tymsk3891 > Public > TeachOpenCADD_reconfigured_with_KNIME_4.5 > Workflow > W1_Data_acquisition_from_ChEMBL
    0
    tymsk3891
  8. Workflow
    Fetch ChEMBL Target Data Meta Information
    Jupyter Python Topic modeling
    +3
    This workflow uses a query against a SQL version of the ChEMBL database to retrieve a bunch of information about user-provided ta…
    knime > Examples > 07_Scripting > 03_Python > 03_Fetch_ChEMBL_Target_Data
    0
    knime
  9. Workflow
    ChEMBL_Structure_Search
    REST REST Service JavaScript
    +2
    This workflow implements substructure and similarity searches through ChEMBLdb using its API. The workflow is implemented using i…
    knime > Examples > 50_Applications > 30_RESTful_ChEMBL > 02_ChEMBL_Structure_Search
    0
    knime
  10. Workflow
    ChEBML_REST_Services
    REST REST Service JavaScript
    +2
    This workflow allows to connect to ChEMBL APi and extract the data from the latest version of ChEMBLdb. It sends /data/lookup , /…
    knime > Examples > 50_Applications > 30_RESTful_ChEMBL > 01_ChEMBL_REST_Services
    0
    knime
  11. Workflow
    TeachOpenCADD Workflow 1: Data acquisition from ChEMBL
    ChEMBL Web service query Data filtering & formatting
    Information on compound structure, bioactivity, and associated targets are organized in databases such as ChEMBL, PubChem, or Dru…
    volkamerlab > Public > TeachOpenCADD_Workflow1_Data_acquisition_ChEMBL > TeachOpenCADD_Workflow1_Data_acquisition_ChEMBL
    0
    volkamerlab
  12. Workflow
    Speedy SMILES ChEMBL Preprocessing and Benchmarking
    Vernalis Speedy SMILES Benchmarking
    +3
    This workflow demonstrates the use of the Vernalis Speedy SMILES nodes to pre-process and filter a table of molecules from ChEMBL…
    knime > Examples > 99_Community > 04_Vernalis > 05_Speedy_SMILES_ChEMBL_Preprocessing_Benchmarking
    0
    knime
  13. Workflow
    20230215 Pikairos ChEMBL SQLite database Example of Quering Filtering and Joining before Reading Final Results
    SQLite Connector DB Table Selector DB Row Filter
    +3
    This workflow shows how to read data from the ChEMBL SQLite Database with quering, filtering and joining before reading the final…
    pikairos > Public > 20230215 Pikairos ChEMBL SQLite database Example of Quering Filtering and Joining before Reading Final Results
    0
    pikairos
  14. Workflow
    Single_disease_ChEMBL_TTD_OpenTargets_String_PPI
    Disease Targets Drugs
    +6
    This workflow allows the user to select a disease from ChEMBL DB and perform a search of every target (single protein or protein …
    ramirezlab > Interaction networks > Disease_related_protein_classification_and_PPI_networks
    0
    ramirezlab
  15. Workflow
    ChEMBL_Structure_Search
    REST REST Service JavaScript
    +2
    This workflow implements substructure and similarity searches through ChEMBLdb using its API. The workflow is implemented using i…
    kaziaa > Public > 02_ChEMBL_Structure_Search
    0
    kaziaa
  16. Workflow
    Percentile Rank of the Affinity of the Approved
    ChEMBL Binding Affinity
    Workflow for the retrieval and the inital analysis of the bioactivites of the therapeutic targets of approved drugs
    arashsadri > Target-based Drug Discovery Is Inefficient > Percentile Rank of the Affinity of the Approved
    0
    arashsadri
  17. Workflow
    Using Jupyter from KNIME to embed documents
    Jupyter Python Visualization
    +5
    This workflow demonstrates the use of functionality defined in a Jupyter notebook from inside of KNIME. After building a topic mo…
    knime > Examples > 07_Scripting > 03_Python > 04_Using_Jupyter_from_KNIME_to_embed_documents
    0
    knime
  18. Workflow
    KNIMEのJupyterを使用してドキュメントを埋め込む
    Jupyter Python Visualization
    +5
    このワークフローでは、Jupyterノートブックで定義された機能をKNIMEの内部から使用することを示しています。ドキュメントのセットに対してトピックモデルを構築した後、JupyterノートブックからPython関数を使用して、ドキュメントの2D空間へのt-…
    infocom > Public > 07_Scripting > 03_Python > 04_KNIMEのJupyterを使用してドキュメントを埋め込む
    0
    infocom