Hi all, I have started generating hits from a fragment library that has been screened by SPR, thermal shift and crystallography. We have a few potential allosteric binders that would, for selectivity reasons, be quite interesting if they show modulation of enzyme activity.
I am thinking about performing the follow up using a "SAR by catalog approach" - screening for higher affinity compounds by the above approaches and then validating these hits using to a bioassay. My question: I'd like to mine the ZINC database for new compounds structurally related to my hits that I can screen. I am assuming this is usually done by a docking approach, but given I have co-structures I'm guessing there's a more guided approach I can use. Any suggestions (such as modules for Schrodinger or SYBL) that can take advantage of my crystal structures would be gratefully appreciated. Thanks!
