Communications of the ACM
Computer Algorithm May Speed Drug Discovery
Philip Bourne
University of California, San Diego
University of California, San Diego (UCSD) researchers have developed a computer algorithm that has the potential to accelerate drug discovery.
The researchers compiled a database containing all known shapes of the proteins that comprise the human body and then generated an algorithm based on the three-dimensional structure of the anti-HIV drug nelfinavir to find proteins that bind with the substance. Through this process, they learned that the drug could shrink the size of tumors in various cancers.
The researchers say the process can be used to recognize many drug targets more cheaply, quickly, and easily than traditional experimental approaches. UCSD's Philip Bourne says computational approaches to drug discoveries could potentially save millions of dollars and years of research.
"This is part of a paradigm shift in how people are thinking about drug design," says Stanford University's Vijay Pande. "[It] will open our eyes to compounds that we might not have found before."
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