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W2_​ADME_​filter

W2_ADME_filter
2. Molecular filtering: ADME and lead-likeness criteriaNot all compounds are suitable starting points for drug developmentdue to undesirable pharmacokinetic properties, which for instancenegatively affect a drug's absorption, distribution, metabolism, andexcretion (ADME). Therefore, such compounds are usually notincluded in data sets for virtual screening. The following steps showhow to remove less drug-like molecules from the data set. Step 1Calculate MW, HBD, HBA, and LogP Step 2Filter dataset by Lipinski's rule of five This workflow is part of the TeachOpenCADD pipeline: https://hub.knime.com/volkamerlab/space/TeachOpenCADDRead more on the theoretical background of this workflow on our TeachOpenCADD platform: https://projects.volkamerlab.org/teachopencadd/talktorials/T002_compound_adme.html Step 3Visualize dataset properties with box plot Calculate propertiesGet compounds with >= 3 fulfilled rulesHBD <= 5MW <= 500logP <=5HBA <=10HBA/2MW/100Calculate mean andstandard deviation Filtered compound setAdd all compounds to one groupNode 282Node 283Node 284Node 285 Column Filter RDKit From Molecule Molecule Type Cast RDKit DescriptorCalculation Column Aggregator Numeric RowSplitter Math Formula Math Formula Math Formula Math Formula Math Formula Math Formula GroupBy CSV Writer ConstantValue Column WorkflowService Input WorkflowService Output WorkflowService Output CSV Reader 2. Molecular filtering: ADME and lead-likeness criteriaNot all compounds are suitable starting points for drug developmentdue to undesirable pharmacokinetic properties, which for instancenegatively affect a drug's absorption, distribution, metabolism, andexcretion (ADME). Therefore, such compounds are usually notincluded in data sets for virtual screening. The following steps showhow to remove less drug-like molecules from the data set. Step 1Calculate MW, HBD, HBA, and LogP Step 2Filter dataset by Lipinski's rule of five This workflow is part of the TeachOpenCADD pipeline: https://hub.knime.com/volkamerlab/space/TeachOpenCADDRead more on the theoretical background of this workflow on our TeachOpenCADD platform: https://projects.volkamerlab.org/teachopencadd/talktorials/T002_compound_adme.html Step 3Visualize dataset properties with box plot Calculate propertiesGet compounds with >= 3 fulfilled rulesHBD <= 5MW <= 500logP <=5HBA <=10HBA/2MW/100Calculate mean andstandard deviation Filtered compound setAdd all compounds to one groupNode 282Node 283Node 284Node 285 Column Filter RDKit From Molecule Molecule Type Cast RDKit DescriptorCalculation Column Aggregator Numeric RowSplitter Math Formula Math Formula Math Formula Math Formula Math Formula Math Formula GroupBy CSV Writer ConstantValue Column WorkflowService Input WorkflowService Output WorkflowService Output CSV Reader

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Created by: tymsk
Created at: 2022-01-22
On NodePit since: 2022-01-28
Last update: 2024-05-02
Created with KNIME version: v4.5.1
Tags: Lipinski's rule of fiveDrug lead-likenessMolecular filteringADMETeachOpenCADD

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