Hi,
I have a file with docking poses and their respective docking scores as well as chemical fingerprints. Now I would like to cluster them as follows:
- identify the pose with the best (lowest) docking score, this will be the representative for cluster #1
- among the rest of the poses identify the ones with a fingerprint Tanimoto similarity >0.7 and assign these to cluster #1
- the next best scoring pose not assigned to cluster #1 opens cluster #2 and the remaining poses with with a fingerprint Tanimoto similarity >0.7 are assigned to cluster #2
- repeat until all poses have been assigned to a cluster
Attached is an example file with 100 poses, their docking scores and RDKit Morgan fingerprints.
Any efficient solutions appreciated!
Thx/Evert
Docking Pose Clustering.knwf (23.1 KB)