This session considers how computational approaches can lead to increased understanding of small molecule-protein interactions, which may then lead to development of new drug candidates. The specific case of antiandrogen therapy used as a treatment for prostate cancer is described using structural data available from the Protein Data Bank.
The laboratory involves downloading and viewing the metribolone-human androgen receptor complex from the Protein Data Bank. The metribolone molecule is then replaced with testosterone, Casodex, and Eulexin and the relative stability of each complex is calculated.
To view each portion of the lecture, please download the following Adobe PDF of Modeling Proteins with Docked Ligands in CAChe
To view the lab, please download the Adobe PDF of: CAChe Version - Lab
Back to Computational Study of System Dynamics.
