A brief link to a developing project under the ESRF Research Infrastructure Roadmap - EU-OPENSCREEN. The basic idea is to develop and establish an underpinning infrastructure in a pan-European setting to allow screening and chemical tool identification for new, therapeutically/commercially unvalidated protein targets. This is a fantastically important project at the current time, both scientifically and economically, so I hope you also are interested in it's progress.
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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