Yesterday, Cancer Research UK press released the launch of the first full version of canSAR - the Institute of Cancer Research's integrated cancer research and drug discovery resource. canSAR integrates large volumes of disparate data covering most aspects of cancer biology and chemistry, and is an example of how to complement the chEMBL database with therapeutic area specific knowledge. canSAR integrates biological annotation, gene expression, RNA interference studies, structural biology and protein interaction network data - as well as chemical and pharmacological data. It contains annotation on the entire human proteome, and contains >8 million experimental data points including RNAi and chemical screening data. For full release notes please see canSAR news. canSAR is updated monthly. As well as the wonderful chEMBL, the data in canSAR comes from a large number of sources, including ArrayExpress, PDBe, ROCK, STRING, Genomics of Drug Sensitivity in Cancer, COSMIC, BindingDB, SCOP, PFAM- we (at the ICR) are grateful to our friends at all these places for their help. In the new year, we will be holding a series of webinars and walkthroughs, and details of these will be posted on the ChEMBL-og.
Dear SureChEMBL users, If you frequently rely on our "chemistry search" feature, today brings great news! We’ve recently implemented a major update that makes your search experience faster than ever. What's New? Last week, we upgraded our structure search engine by aligning it with the core code base used in ChEMBL . This update allows SureChEMBL to leverage our FPSim2 Python package , returning results in approximately one second. The similarity search relies on 256-bit RDKit -calculated ECFP4 fingerprints, and a single instance requires approximately 1 GB of RAM to run. SureChEMBL’s FPSim2 file is not currently available for download, but we are considering generating it periodicaly and have created it once for you to try in Google Colab ! For substructure searches, we now also use an RDKit -based solution via SubstructLibrary , which returns results several times faster than our previous implementation. Additionally, structure search results are now sorted by...
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