Thursday, December 13, 2012

Drug Repurposing Explorer

Following from the previous work i have made an tool suitable for drug repurposing using the side effect, Protein sharing, Fingerprints(Pubchem, ECFP6) and also ROCS (3D) .

I collected tThe side effect information of 727 drugs from SIDER .The target information, ATC Codes
from the Drugbank. We also manually added some of the drugs ATC codes from KEGG database. The
disease information of 727 drugs was obtained from Comparative Toxicogenomics Database (CTD)
[8].CTD is a curated information resource for chemical- gene, chemical-diseases, gene-diseases, chemical
–ontology interaction which is curated by hand by the CTD bio-curators. We extracted the Chemical to
disease association between the compounds which are related to the therapeutic area only which will help
to identify possible diseases to treat the drug and also if new diseases could be identified. We then
converted side effect and target data into binary matrices of 0 and 1 and created drug-side effect, drug
target matrices.

A user searching for a drug in Drug Repurposing explorer should be aware of drug  and also for what purpose it is used.


If any user using this tool found something interesting please mail your results to or It will help to make a good manual for the user while searching the database.