Dear All

I have run an analysis of 60000++ ligands docked into a receptor using CDOCKER.

I wonder, beside looking at the CDOCKER energy and CDOCKER interaction energy, can I also analysed the data using cluster analysis, to select the best possible drug like ligands?

Let say, if my 60000++ compounds could be classified into 20 clusters, how do I clustering them using DS ?

I wish to do so because I want to select the highest CDOCKER energy and CDOCKER interaction energy (from the docked ligand) from each cluster. because similar compounds will probably has similar SAR activity. by looking into the top pose of different cluster, i could probably hypothesis whether the compound is worth for synthesis or purchase for in vitro analysis.

What do you think?

Appreciate your comment

Mai