Example workflow using KLIFS nodes in KNIME - identifying structures with similar molecules
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https://zenodo.org/record/5211135
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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)
创建时间：
2021-08-17
