User 021ae227f2
21-06-2010 12:00:38
I have a database of drugs, which comprises of drugs and their physicochemical properties including solubility. I would like to divide the database into groups. Each group would include drugs which solubility is correlated to different parameters (for example logP). Is it possible to correlate parameters using chemaxon ? What is more, I would like to choose drugs from each group. Drugs should differ from each other as much as possible. Does chemaxon provide any tool for diversity examination ?
ChemAxon fa971619eb
21-06-2010 21:07:35
I'm afraid we don't have real solutions to either of these at present, but they are certainly an area of interest.
For running the statistical analysis there are plenty of extenal tools that could be used for this, and its fairly simple to export the dta from IJC in a form that can be used by these tools, or you might even be able to access the data directly from the DB in some tools. We do have plans to add statistical tools to IJC, but this is definitely a long term aim.
For diversity anaylsis there is again nothing currnetly integrated into IJC for this, but the ChemAxon's JKlustor package might well be of interest, and this can be used externally to IJC. See here for details about JKlustor:
http://www.chemaxon.com/products/jklustor/
Tim