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Institute for Applied Cancer Science

Computational Chemistry

Computational chemistry plays an essential role in the IACS drug discovery and optimization processes by understanding how IACS' compounds may be binding to the target of interest. They work closely with the Medical Chemistry team to improve the potency and selectivity of the compounds by exploiting pockets and charged residues around the surface to the protein. 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.

© 2014 The University of Texas MD Anderson Cancer Center