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Computational Chemistry

Computational chemistry plays an essential role in the IACS drug discovery and optimization processes by identifying novel ways to improve binding affinity and selectivity of the compounds developed by the medicinal chemistry group.  The computational group provides unique structural insights into the binding mode of novel inhibitors. Using advanced algorithms they are also able to virtually screen novel targets against millions of compounds to identify potential starting points for novel programs and predict potential metabolic or toxicity liabilities with lead compounds.

Contact Us

Institute for Applied Cancer Science
MD Anderson Cancer Center
1901 East Road
Houston TX 77054
Tel: 713-745-2600

For questions concerning collaborations or partnerships, please contact:

Eric Devroe
Executive Director of Strategic Alliances
EJDevroe@mdanderson.org

We need your help

Philanthropic support will provide IACS several critical advantages that will ultimately benefit cancer patients by providing them with novel treatments in a shorter timeframe. If you’re interested in advancing this transformative venture, please donate through the myGiving site.


© 2013 The University of Texas MD Anderson Cancer Center