New Search Engine Software Enables Scientists to Identify Molecules by Shapes, Speeding Drug Discovery Process by up to 14,000 Times.
Researchers at the NFCR Center for Computational Drug Discovery believe this new shape-oriented searching system has enormous potential for medical research and new drug development because it significantly increases the efficiency of virtual screening technology, reduces the need for expensive biological tests and tackles the high failure rate currently faced by the pharmaceutical industry.
"This new search capability enables us to find drug-like molecules within a huge database in a few hours rather than a few years," said Dr. Pedro Ballester of Oxford's Department of Chemistry who led the research with Professor Graham Richards, Director of the NFCR Center for Computational Drug Discovery.
Virtual screening is widely used for new drug development. It screens for compounds that most closely resemble a drug or a drug-like molecule to provide novel drug leads. The 3D molecular shape comparison is a key technology to carry out the virtual screening. However, the efficiency of current comparison technology is not high enough to do the job, especially in dealing with large databases. USR is based on "moments of distance distributions" of the molecules and eliminates the need for molecule alignment to do the comparison. It works like comparing the relative position of a person's features to identify his/her face - and it works regardless of how the molecules are oriented.
"There is no speed limit on the way to find new anticancer drugs. The ultrafast speed provided by USR method in searching for novel drug leads will bring significant benefits not only to cancer research, but to other areas of medical research as well," said Dr. Michael Wang, Vice President of Science with the National Foundation for Cancer Research.
More information can be found on this new search engine by visiting http://www.chem.ox.ac.uk/ or www.NFCR.org/3Dsearchengine.
About the National Foundation for Cancer Research
Since 1973 the National Foundation for Cancer Research (NFCR) has spent over $240 million funding basic science cancer research and public education relating to the prevention, treatment and cure of cancer. NFCR facilitates collaboration among scientists worldwide so that breakthroughs in one area of research may lead to discoveries in another. NFCR is about accelerating the pace of discovery from bench to bedside and to educating the public so that, together, we can achieve one of medicine's greatest goals: curing cancer. For more information, visit www.NFCR.org or call 1-800-321-CURE (2873).