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QSAR
OPERA Standardization Prediction Tautomers Cheminformatics Binding Affinity CADD Computer-Aided Drug Design Drug Design
  1. Workflow
    FELS-predictor_v1.0
    Fish early life stage FELS QSAR QSAAR
    This workflow facilitates the prediction of chronic fish toxicity caused by chemical substances. Predictions are based on the mol…
    sschmidt > Public > FELS predictor > FELS-predictor_v1.0
    2
    sschmidt
  2. Workflow
    20221207 Pikairos Bayesian Classifier for CDPK1 using H20 plugin and Fingerprints
    H2O Fingerprints Molecules
    +2
    This workflow tries to bring an answer to question asked in the KNIME forum thread
    pikairos > Public > 20221207 Pikairos Bayesian Classifier for CDPK1 using H20 plugin and Fingerprints
    1
    pikairos
  3. 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
    arashsadri
  4. 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
    arashsadri
  5. 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
    urbanl > Public > 3D QSAR (MOE Extensions)
    0
    urbanl
  6. Workflow
    Standardization workflow for Mass Spectrometry chemical structures pretreatment.
    QSAR OPERA Standardization
    +2
    Performs required structure standardization tasks (related to salts/solvents, tautomers/mesomers, mixtures, inorganics, metals, a…
    kmansouri > Public > MS-ready_2.5.8
    0
    kmansouri
  7. Workflow
    Standardization workflow for QSAR-ready chemical structures pretreatment.
    QSAR OPERA Standardization
    +2
    Performs required structure standardization tasks (related to salts/solvents, tautomers/mesomers, mixtures, inorganics, metals, a…
    kmansouri > Public > QSAR-ready_2.5.8_knime_4.1
    0
    kmansouri
  8. Workflow
    Standardization workflow for QSAR-ready chemical structures pretreatment.
    QSAR OPERA Standardization
    +2
    Performs required structure standardization tasks (related to salts/solvents, tautomers/mesomers, mixtures, inorganics, metals, a…
    kmansouri > Public > MS-ready_2.5.8-knime_4.1
    0
    kmansouri
  9. Workflow
    Standardization workflow for QSAR-ready chemical structures pretreatment.
    QSAR OPERA Standardization
    +2
    Performs required structure standardization tasks (related to salts/solvents, tautomers/mesomers, mixtures, inorganics, metals, a…
    kmansouri > Public > QSAR-ready_2.5.8
    0
    kmansouri