Hub
  • Software
  • Blog
  • Forum
  • Events
  • Documentation
  • About KNIME
  • KNIME Hub
  • tymsk3891
  • Spaces
  • Public
  • TeachOpenCADD_reconfigured_with_KNIME_4.5
  • Workflow
  • W4_Similarity_search
WorkflowWorkflow

W4_Similarity_search

Similarity search Tanimoto similarity Dice similarity Morgan fingerprint MACCS fingerprint
+2

Last edited: 

Drag & drop
Like
Download workflow
Copy short link
Workflow preview
In virtual screening (VS), compounds similar to known ligands of a target under investigation often build the starting point for drug development. This approach follows the similar property principle stating that structurally similar compounds are more likely to exhibit similar biological activities (exceptions are so-called activity cliffs). For computational representation and processing, compound properties can be encoded in form of bit arrays, so-called molecular fingerprints, e.g. MACCS and Morgan fingerprints. Compound similarity can be assessed by fingerprint comparison measures, such as the Tanimoto and Dice similarity. Using these encoding and comparison methods, VS is here conducted based on a similarity search with the following steps: 1.Calculate MACC/Morgan fingerprints and Tanimoto/Dice similarity for dataset 2.Split Dataset into active & inactive compounds (pIC50 cutoff > 6.3) 3.VS of query Gefitinib against dataset based on a similarity search 4.Evaluate screening with enrichment plots Author: Dominique Sydow, Michele Wichmann, Jaime Rodríguez-Guerra, Daria Goldmann, Gregory Landrum, and Andrea Volkamer

Used extensions & nodes

Created with KNIME Analytics Platform version 4.5.1 Note: Not all extensions may be displayed.
  • Go to item
    KNIME Base Chemistry Types & Nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

  • Go to item
    KNIME Base nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.1

  • Go to item
    KNIME JavaScript Views Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.1

  • Go to item
    RDKit Nodes Feature Trusted extension

    NIBR

    Version 4.5.0

  1. Go to item
  2. Go to item
  3. Go to item
  4. Go to item
  5. Go to item
  6. Go to item

Legal

By using or downloading the workflow, you agree to our terms and conditions.

Discussion
Discussions are currently not available, please try again later.

KNIME
Open for Innovation

KNIME AG
Hardturmstrasse 66
8005 Zurich, Switzerland
  • Software
  • Getting started
  • Documentation
  • E-Learning course
  • Solutions
  • KNIME Hub
  • KNIME Forum
  • Blog
  • Events
  • Partner
  • Developers
  • KNIME Home
  • KNIME Open Source Story
  • Careers
  • Contact us
Download KNIME Analytics Platform Read more on KNIME Server
© 2022 KNIME AG. All rights reserved.
  • Trademarks
  • Imprint
  • Privacy
  • Terms & Conditions
  • Credits