Cancer database goes 3D to help drug design

The new imaging adds information on 3 million cavities on the surfaces of nearly 110,000 human molecules to the canSAR database.

By Stephen Feller

LONDON, Jan. 4 (UPI) -- A large database used for cancer drug development has been improved to include three-dimensional structures for the 110,000 known human molecules included in its data, which scientists say could improve approaches to treating cancer.

The canSAR database, developed at the Institute for Cancer Research in London and launched in 2011, is used by more than 140,000 researchers around the world to research the effects of more than a million drugs on human proteins.


"Scientists need to find all the information there is about a faulty gene or protein to understand whether a new drug might work," said Dr. Bissan Al-Lazikani, team leader in computational biology at The Institute of Cancer Research and one of the original developers of the canSAR database, in a press release. "These data are vast and scattered, but the canSAR database brings them together and adds value by identifying hidden links and presenting the key information easily."

Data on drug interactions is combined with genetic information and results from clinical trials to help cancer researchers make predictions about how drugs may interact with the body, and design future experiments and trials.


With nearly 110,000 molecules in the system, the addition of 3D structural information gives researchers information on 3 million cavities on the surfaces of the molecules, according to a study, published in Nucleic Acids Research.

"This database makes masses of detailed scientific information about cancer available to scientists all over the world, and will speed up crucial advances in drug discovery -- ultimately saving more lives," said Dr. Kat Arney, science information manager at Cancer Research UK. "Finding new treatments for cancer can be a long and expensive process, so anything that cuts times and costs will help to bring the next generation of therapies to patients even sooner."

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