Computation can speed up the time it takes to find new binding partners for old drugs
When cheap drugs are needed fast, researchers and drug companies are increasingly turning to an interesting short-cut: repurposing existing drugs for new uses. Because drugs exert multiple actions in...
Apr, 01, 2011
Computation offers a window into a disease often described as a black box
The growing threats of multi-drug resistant (MDR) and extensively drug resistant (XDR) tuberculosis (TB) are spurring worldwide interest in faster and more innovative research approaches, such as...
Jun, 06, 2012
Database automatically mines literature for drug-gene relationships--and does it as well as manually curated databases.
When a drug saves one person but makes another ill, a bitter lesson in genetic differences often follows. With many such lessons already under our collective belts, researchers are using existing...
Jan, 01, 2010
Working in silico, researchers hone in on candidate proteins worthy of laboratory work
By stringing together amino acids in a prescribed sequence that then folds into a defined structure, nature designs proteins to perform specific functions. Nowadays, computational researchers are...
Sep, 01, 2011
Many new drugs carry a risk that they will cause more problems than they cure. That’s because a drug intended to bind one protein might also bind others. In an effort to address that problem,...
Apr, 01, 2008
Each year, the American Association for the Advancement of Science (AAAS) gives an award to an outstanding paper that appeared in the pages of Science. This year the award—the Newcomb Cleveland...
Jun, 01, 2005
Computational modeling can help fill gaps in how we develop and review new drugs and devices
What role does computational modeling play at the United States Food and Drug Administration (FDA)? If you ask Paul Watkins, MD, director of the Hamner—University of North Carolina...
Sep, 01, 2011
Decades of steady progress in pharmacogenetics have unearthed hundreds of associations between genes and drug response. But the field has to solve some theoretical and practical issues before it can deliver on the promise of personalized drug therapy.
As algorithms go, it’s deceptively simple. Just add together eight weighted pieces of patient information—age, height, weight, race, data about two genes, and a pair of clinical...
Jul, 01, 2009
As algorithms evolve, computing power explodes, and scientists solve a greater number of 3-D protein structures, computer-aided design has the potential to dramatically cut the cost and time of drug discovery
Once upon a time, not long ago, HIV/AIDS was a scourge, killing anyone who contracted the deadly virus. Now, many people are living with the disease, which they control with drugs initially developed...
Jul, 01, 2007
Simulating molecular movement gives a more accurate view of binding sites.
If a picture’s worth a thousand words, then a motion picture, such as that provided by molecular dynamics (MD) simulations, must contain a wealth of information. It’s this potential...
Oct, 01, 2008
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