Drug discovery database updated with 3D data

A drug discovery database containing billions of experimental measurements mapping the actions of drugs on human proteins has been updated to include three dimensional (3D) data.

Launched in 2011 by researchers at Cancer Research UK’s Cancer Therapeutics Unit (CTU) at the Institute of Cancer Research, the publically available canSAR database provides researchers with information about how human molecules behave and is thought to be the world’s largest database for cancer drug discovery.

In a paper published in Nucleic Acids Research^[1]
on 4 January 2015, CTU researchers describe enhancements to canSAR, including the 3D structures of almost 3 million cavities on the surface of nearly 110,000 protein structures.

The database provides “unique views on genes and proteins, drugs, 3D structures, protein interaction networks, cancer cell lines, cancer clinical trials and more”, write the researchers, who say the information can be used to aid target selection and prioritization for drug discovery.

“This latest research has greatly enhanced the power of canSAR to enable scientists to select the best possible targets for future cancer drug discovery and also to help them develop really innovative drugs much more rapidly and effectively than ever before,” says Paul Workman, chief executive of the Institute of Cancer Research.

The next phase of development will focus on enhancing the search and browsing options of the database, say the researchers.