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TeachOpenCADD
Unwanted substructures
ChEMBL query Compound clustering Lipinski's rule of five Machine learning Maximum common substructure Molecular filtering PAINS PDB query
  1. Workflow
    W3_Unwanted_substructures
    Unwanted substructures PAINS TeachOpenCADD
    Compounds can contain unwanted substructures that may cause mutagenic, reactive, or other unfavorable pharmacokinetic effects or …
    tymsk3891 > Public > TeachOpenCADD_reconfigured_with_KNIME_4.5 > Workflow > W3_Unwanted_substructures
    0
    tymsk3891
  2. Workflow
    TeachOpenCADD_reconfigured_with_KNIME_4.5
    ChEMBL query PDB query Molecular filtering
    +7
    What is this? This is TeachOpenCADD KNIME (v1.0.3) reconfigured with KNIME 4.5. - Replaced deprecated nodes. - Adopted Workflow R…
    tymsk3891 > Public > TeachOpenCADD_reconfigured_with_KNIME_4.5 > TeachOpenCADD_reconfigured_with_KNIME_4.5
    0
    tymsk3891