A Novel Method for Predicting Drug Target Interactions and its Uses for Drug Repositioning
Categories: “Plant Diseases” “Other Disorders” “Cardiovascular Diseases” “Respiratory Diseases” “Bioinformatics” “Viruses, Chronic & Infectious Diseases” “Neurological Disorders” “Cancer Therapeutics” “Research Tools“
Reference #: 2012-041
Existing drugs have the potential to be repurposed for new therapies using a computational proteochemometric method called “train, match, fit, streamline” (TMFS). The present method takes advantage of the known structure of a drug molecule, and matches them to known structural targets of human proteins within a database to use as potential new therapies.
New interactions could lead to potential new therapies using existing drugs.
• Existing medications used for new therapies do not need retesting to indicate safety, thus saving drug companies time and money
• The TMFS method will be able to match drugs to their targets more efficiently
• In a recent study, the TMFS method predicted drug-target associations with a 91% accuracy
• The TMFS method discovered that mebendazole has the structural potential to inhibit VEGFR2
• The TMFS method predicted that dimethyl celecoxib can bind cadherin-11. This was later confirmed with surface plasmon resonance.
Stage of Development
The TMFS method has been used to profile 3671 FDA approved/experimental drugs against 2335 human protein targets. A number of drug-target associations that have potential new disease applications have been predicted.
Stephen Byers, Sivanesan Dakshanamurthy
Dakshanamurthy S, Issa NT, Assefnia S, Seshasayee A, Peters OJ, Madhavan S, Uren A, Brown ML, Byers SW. “Predicting new indications for approved drugs using a proteochemometric method.” Journal of Medicinal Chemistry, 55: 6832-848, 2012.
“Repurposing Drugs: Virtually There” The Economist, 11 Aug. 2012. http://www.economist.com/node/21560236 (Accessed 24 Aug. 2012).