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TeachOpenCADD
KNIMEST Lipinski's rule of five Machine Learning Molecular filtering Similarity search Unwanted substructures ADME AutoML Bayesian Parameter Optimization
  1. Workflow
    W4_Similarity_search
    Similarity search Tanimoto similarity Dice similarity
    +4
    In virtual screening (VS), compounds similar to known ligands of a target under investigation often build the starting point for …
    tymsk3891 > Public > TeachOpenCADD_reconfigured_with_KNIME_4.5 > Workflow > W4_Similarity_search
    1
    tymsk3891
  2. Workflow
    TOC_W7_plus_AutoML
    TeachOpenCADD KNIMEST Machine Learning
    +1
    TeachOpenCADDのW7からSVMに関連する部分を拝借し、AutoMLコンポーネントを利用してみました。
    knimest > Public > KNIMEST_JP > TOC_W7_plus_AutoML
    0
    knimest
  3. Workflow
    W6_Maximum_common_substructure
    Maximum common substructure (MCS) FMCS algorithm TeachOpenCADD
    In order to visualize shared scaffolds and thereby emphasize the extent and type of chemical similarities or differences of a com…
    tymsk3891 > Public > TeachOpenCADD_reconfigured_with_KNIME_4.5 > Workflow > W6_Maximum_common_substructure
    0
    tymsk3891
  4. Workflow
    W5_Compound_clustering
    Hierarchical clustering Diverse compound set TeachOpenCADD
    Clustering can be used to identify groups of similar compounds, in order to pick a set of diverse compounds from these clusters f…
    tymsk3891 > Public > TeachOpenCADD_reconfigured_with_KNIME_4.5 > Workflow > W5_Compound_clustering
    0
    tymsk3891
  5. Workflow
    W1_Data_acquisition_from_ChEMBL
    ChEMBL Web service query Data filtering & formatting
    +1
    Information on compound structure, bioactivity and associated targets is organized in databases such as ChEMBL, PubChem, or DrugB…
    tymsk3891 > Public > TeachOpenCADD_reconfigured_with_KNIME_4.5 > Workflow > W1_Data_acquisition_from_ChEMBL
    0
    tymsk3891
  6. 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
  7. Workflow
    TOC_W7_plus_Bayesian_Parameter_Opt
    TeachOpenCADD KNIMEST Bayesian Parameter Optimization
    +2
    TeachOpenCADDのW7からSVMに関連する部分を拝借し、ベイズ最適化でハイパーパラメータチューニングを試みました
    knimest > Public > KNIMEST_JP > TOC_W7_plus_Bayesian_Parameter_Opt
    0
    knimest
  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
  9. 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