Feature request: 3D and/or 4D pharmacore search.

User ccbacff418

19-11-2006 17:05:03


I have a DB where all the compounds were minimized, so the DB contains 3D coordinates for all the compounds.

Would it be possible to use IJC to do 3D or 4D point pharmacore searches?


- Guillermo.

ChemAxon fa971619eb

20-11-2006 09:16:51

We have plans to integrate Screen (http://www.chemaxon.com/product/screen.html) into IJC at some stage in the future. Screen uses 2D pharmacophores.

Until this is done your best option would be to export the data and run Screen as an external tool.