Example workflow using KLIFS nodes in KNIME - identifying structures with similar molecules
| Main Author: | Albert J. Kooistra |
|---|---|
| Format: | info dataset Journal |
| Bahasa: | eng |
| Terbitan: |
, 2021
|
| Online Access: |
https://zenodo.org/record/5211136 |
Daftar Isi:
- This is KNIME workflow created during the recording of the following YouTube demonstration video. Using this workflow, the user can draw a molecule and compare this molecule to all ligands from the KLIFS database (https://klifs.net) to identify structures with molecules that are similar to the drawn molecule. In this workflow the follow steps are performed: Draw a molecule Collect all kinase ligands with a known structures from KLIFS Compare all KLIFS ligands to the drawn molecule using the ECFP-4 fingerprint and calculate a Tanimoto score Select the highest scoring three ligands and search for their PDB structures Collect the MOL2 files of the ligands as observed while binding in the PDB structures (note: all the PDB structures were first aligned by KLIFS)