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Cheminformatics
Life Sciences Canvas CADD Computer-Aided Drug Design Drug Design
+8
  1. Workflow
    ML Prototyping for Bioactivity Data
    Cheminformatics Webportal Data Visualization
    +7
    This workflow demonstrates model building for a bioactivity data set with several machine learning methods and binary fingerprint…
    knime > Life Sciences > Events > 2021_03_03_Cheminformatics_with_KNIME_Webinar > ML Prototyping for Bioactivity Data
    5
  2. Workflow
    4D-QSAR Docking Selected COVID-19 Drugs
    Drug Discovery Drug Design 4-Dimensional Quantitative Structure-Activity Relationship
    +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 > 4D-QSAR Docking Selected COVID-19 Drugs
    1
  3. Workflow
    Data Wrangling of the Input of Cheminformatics Meta-Analysis
    Drug Discovery Drug Design Cheminformatics
    +4
    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 > Data Wrangling of the Input of Cheminformatics Meta-Analysis
    1
  4. Workflow
    Cheminformatics Meta-Analysis
    Drug Discovery Drug Design Cheminformatics
    +3
    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 > Cheminformatics Meta-Analysis
    1
  5. Workflow
    4D-QSAR ML Only Binding Features
    Drug Discovery Drug Design Cheminformatics
    +5
    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 > 4D-QSAR ML Only Binding Features
    1
  6. Workflow
    Structure standardisation for molecules
    Cheminformatics Standardisation Structure standardisation
    +1
    This workflow uses RDKit to standardise the input structures. The user can use SDF or SMILES structures and standardise them with…
    jenniferh > Public > Structure_standardisation_RDKit
    1
  7. Workflow
    Similarity Search
    Cheminformatics Canvas
    Find the most similar compounds to a sketched molecule in a database. Screen the same database against several query structures. …
    schroedinger > Workflow_examples > Cheminformatics > Similarity > Similarity 1-2
    1
  8. Workflow
    Assessment of Vina for SARS-CoV-2 Main Protease
    Drug Discovery Drug Design Cheminformatics
    +5
    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 > Assessment of Vina for SARS-CoV-2 Main Protease
    1
  9. Workflow
    Matched Molecular Pair analysis
    Life Sciences Cheminformatics Matched Molecular Pairs
    +1
    This workflow demonstrates how to to matched molecular pair analysis in KNIME and proposes a way how to deal with biological assa…
    knime > Life Sciences > Cheminformatics > Matched Molecular Pairs Analysis
    1
  10. Workflow
    4D-QSAR ML Both Binding and 2D Features
    Drug Discovery Drug Design Cheminformatics
    +4
    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 > 4D-QSAR ML Both Binding and 2D Features
    1
  11. Workflow
    3D QSAR (MOE Extensions)
    3D-QSAR QSAR MOE
    +1
    Example Workflow demonstrating how to run a ComFA like QSAR Model in KNIME using the MOE Extensions
    guido_kirsten > Public > 3D QSAR (MOE Extensions) > 3D QSAR (MOE Extensions)
    1
  12. Workflow
    3D View of PDB structures
    PDB Cheminformatics 3D
    +1
    This workflow snippet demonstrates how to query PDB using the PDB nodes from the Vernalis extension and to visualized the results…
    knime > Workflow Snippets > 3D View of PDB structures
    1
  13. Workflow
    Generating chemical fingerprints
    Cheminformatics Fingerprints Life Sciences
    This short workflow demonstrates how to generate chemical fingerpints using different methods. It uses nodes from the RDKit and t…
    knime > Workflow Snippets > Generating chemical fingerprints
    1
  14. Workflow
    Machine Learning Chemistry
    Life Sciences Cheminformatics Machine Learning
    +1
    This workflow snippet demonstrates how to train a bioactivity model using chemical structures. From the chemical structure we gen…
    knime > Workflow Snippets > Machine Learning Chemistry
    1
  15. Workflow
    Convert a string to SMILES
    Cheminformatics Data Conversion Molecule
    +1
    This workflow demonstrates the use of the Molecule Type Cast node to convert a string to the SMILES data format. In a second step…
    knime > Workflow Snippets > Convert a string to SMILES
    1
  16. Workflow
    Reactions with RDKit
    Life Sciences Cheminformatics Computational Chemistry
    +1
    This workflow demonstrates the one and two component reaction nodes from the RDKit community extension. This worklfow demonstrate…
    knime > Life Sciences > Cheminformatics > Reactions with RDKit > Reactions_with_RDKit_Hub_MarvinSketch
    1
  17. Workflow
    QSAR ML Prediction Only 2D Features
    Drug Discovery Drug Design Cheminformatics
    +5
    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 > QSAR ML Prediction Only 2D Features
    1
  18. Workflow
    QSAR ML Only 2D Features
    Drug Discovery Drug Design Cheminformatics
    +5
    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 > QSAR ML Only 2D Features
    1
  19. Workflow
    4D-QSAR Docking of ChEMBL Ligands
    Docking Binding Affinity 4D-QSAR
    +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 > 4D-QSAR Docking of ChEMBL Ligands
    1
  20. 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