Cancer drug discovery gets a boost from large 3D database

Posted on Posted in Cancer, Medical News

The addition of 3D enhancements to the world’s biggest database for cancer research and drug discovery should be a huge boost to researchers looking for more effective ways to develop new cancer treatments.

Thus conclude researchers who have completed major updates to canSAR, a vast, publicly available cancer database that draws on knowledge from fields like biology, chemistry, pharmacology and structural biology to help interpret experimental data and make predictions useful for drug discovery.

The team, from the Institute of Cancer Research (ICR) in London, UK, describes the new enhancements to canSAR in the journal Nucleic Acids Research.

A significant feature of the update is the addition of 3D structures of faulty proteins and maps of cancer’s communication networks.

Other improvements include better browsing and search tools, new summaries of disease and cancer lines, and enhanced batch analysis tools, note the authors of the Cancer Research UK-funded project.

Senior author Dr. Bissan Al-Lazikani, who has led the development of canSAR, and whose research at ICR focuses on developing and applying multidisciplinary computational techniques to support drug discovery, says:

“Our aim is that cancer scientists will be armed with the data they need to carry out life-saving research into the most exciting drugs of the future.”

The canSAR database has been going since 2011 and aims to use “big data” to build a detailed picture of how most human molecules behave.

The database already houses billions of experimental measurements that map the effect of a million drugs and chemicals on human proteins. It has also appended this information with genetic data and results from clinical trials.

Dr. Al-Lazikani explains why the resource is so useful:

“Scientists need to find all the information there is about a faulty gene or protein to understand whether a new drug might work. 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.”

Largest cancer drug discovery database in the world

The latest update means that researchers – with the help of artificial intelligence – can look for useful niches on the surfaces of faulty cancer-causing molecules that might be used by new drugs to block their effect.

The database now holds the 3D structures of nearly 3 million niches on the surface of nearly 110,000 cancer-causing molecules.

Another new feature is that scientists can identify communication pathways to block inside tumors cells.

Dr. Al-Lazikani says the database is the largest of its kind in the world with over 140,000 users from over 175 countries.

She and her team are constantly adding to it, and “regularly develop new artificial intelligence technologies that help scientists make predictions and design experiments,” she adds.

Dr. Kat Arney, science information manager at Cancer Research UK, says anything that cuts time and cost in finding new cancer treatments will help to bring the next generation of drugs to patients even sooner, and notes:

“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.”

The canSAR database is available online through the ICR.

Credit:, Catharine Paddock

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