Question regrading T009

[HannibaltheArrow]

Hi all,

First I wanted to thank you for your excellent TeachOpenCADD course materials, they have been very insightful and helpful for myself, an organic chemist seeking to transition into computational chemistry.

My questions were about the theory behind T009; as per the discussion section, I had a go at trying to implement virtual screening using this ensemble pharmacophore constructed in the notebook however Im having some trouble with the rdkit pharm3D module. When I try matching pharmacophore to mol, even the 4 ligands that were used to construct the ensemble pharmacophore don't seem to be a match.

This got me thinking as to as to whether this was a practical way to implement this and my questions are as follows; Is there any literature that suggests that clustering pharmacophore features is beneficial to implementing an ensemble pharmacophore for virtual screening/filtering? And does anyone know how to practically implement this in RDkit?

Kind regards,
Kalen