Example workflow using KLIFS nodes in KNIME - identifying structures with similar molecules

<p>This is KNIME workflow created during the recording of the following&nbsp;<a href="https://www.youtube.com/channel/UCzSo1G_wyTv1vp42AhFDT8A">YouTube demonstration video</a>.</p> <p>Using this workflow, the user can draw a molecule and compare this molecule to all ligands from the KLIFS database (<a href="https://klifs.net">https://klifs.net</a>) to identify structures with molecules that are similar to the drawn molecule.</p> <p>In this workflow the follow steps are performed:</p> <ul> <li>Draw a molecule</li> <li>Collect all kinase ligands with a known structures from KLIFS</li> <li>Compare all KLIFS ligands to the drawn molecule using the ECFP-4 fingerprint&nbsp;and calculate a Tanimoto score&nbsp;</li> <li>Select the highest scoring three ligands and search for their PDB structures</li> <li>Collect the MOL2 files of the ligands as observed while binding in the PDB structures (note: all the PDB&nbsp;structures&nbsp;were first aligned&nbsp;by&nbsp;KLIFS)</li> </ul>