aarondubrow writes: Finding new drugs that can more effectively kill cancer cells or disrupt the growth of tumors is one way to improve survival rates for ailing patients. Researchers are using supercomputers at the Texas Advanced Computing Center to find new chemotherapy drugs and to test known compounds to determine if they can fight different types of cancer. Recent efforts have yielded promising drug candidates, potential plant-derived compounds and new target sites that can lead to more effective drugs. From the Texas Advanced Computing Center: "Identifying a new drug by intuition or trial and error is expensive and time consuming. Virtual screening, on the other hand, uses computer simulations to explore how a large number of small molecule compounds 'dock,' or bind, to a target to determine if they may be candidates for future drugs. [...] In September 2016, writing in the journal Oncogene, Rommie Amaro, professor of Chemistry and Biochemistry at the University of California, reported results from the largest atomic-level simulation of the tumor suppression protein [p53] to date -- comprising more than 1.5 million atoms. The simulations helped to identify new 'pockets' -- binding sites on the surface of the protein -- where it may be possible to insert a small molecule that could reactivate p53. They revealed a level of complexity that is very difficult, if not impossible, to experimentally test. According to Amaro, computing provides a better understanding of cancer mechanisms and ways to develop possible novel therapeutic avenues."
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