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Molecular filtering
Lipinski's rule of five ChEMBL query Compound clustering Machine learning Maximum common substructure PDB query Similarity search Unwanted substructures ADME
  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
    9
    volkamerlab
  2. Workflow
    TeachOpenCADD Workflow 2: Molecular filtering: ADME and lead-likeness criteria
    Lipinski's rule of five ADME Drug lead-likeness
    +1
    Not all compounds are suitable starting points for drug development due to undesirable pharmacokinetic properties, which for inst…
    volkamerlab > Public > TeachOpenCADD_Workflow2_ADME_filter > TeachOpenCADD_Workflow2_ADME_filter
    1
    volkamerlab
  3. 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
  4. Workflow
    TeachOpenCADD Workflow 2: Molecular filtering: ADME and lead-likeness criteria
    Lipinski's rule of five ADME Drug lead-likeness
    +1
    Not all compounds are suitable starting points for drug development due to undesirable pharmacokinetic properties, which for inst…
    urbanl > Public > TeachOpenCADD_Workflow2_ADME_filter
    0
    urbanl
  5. 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
  6. Workflow
    TeachOpenCADD - a teaching platform for computer-aided drug design using KNIME
    ChEMBL query PDB query Molecular filtering
    +6
    The TeachOpenCADD KNIME (v1.0.4) pipeline consists of eight inter-connected workflows (W1-8) , each containing one topic in compu…
    bill912 > Public > TeachOpenCADD > TeachOpenCADD
    0
    bill912
  7. 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…
    xuwei1212 > Public > TeachOpenCADD > TeachOpenCADD
    0
    xuwei1212
  8. Workflow
    W2_ADME_filter
    Lipinski's rule of five Drug lead-likeness Molecular filtering
    +2
    Not all compounds are suitable starting points for drug development due to undesirable pharmacokinetic properties, which for inst…
    tymsk3891 > Public > TeachOpenCADD_reconfigured_with_KNIME_4.5 > Workflow > W2_ADME_filter
    0
    tymsk3891