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Unwanted substructures
ChEMBL query Compound clustering Lipinski's rule of five Machine learning Maximum common substructure Molecular filtering PDB query Similarity search PAINS
  1. Workflow
    TeachOpenCADD - a teaching platform for computer-aided drug design using KNIME
    ChEMBL query PDB query Molecular filtering
    +6
    The TeachOpenCADD KNIME (v1.0.5) pipeline consists of eight inter-connected workflows (W1-8) , each containing one topic in compu…
    volkamerlab > Public > TeachOpenCADD > TeachOpenCADD
    7
    volkamerlab
  2. 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
  3. 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
  4. Workflow
    TeachOpenCADD - a teaching platform for computer-aided drug design using KNIME
    ChEMBL query PDB query Molecular filtering
    +6
    The TeachOpenCADD KNIME (v1.0.3) pipeline consists of eight inter-connected workflows (W1-8) , each containing one topic in compu…
    naimuda > Public > TeachOpenCADD
    0
    naimuda
  5. Workflow
    TeachOpenCADD Workflow 3: Molecular filtering: Unwanted Substructures
    Unwanted substructures PAINS
    Compounds can contain unwanted substructures that may cause mutagenic, reactive, or other unfavorable pharmacokinetic effects or …
    volkamerlab > Public > TeachOpenCADD_Workflow3_Unwanted_substructures > TeachOpenCADD_Workflow3_Unwanted_substructures
    0
    volkamerlab