Internship Project - Modelling Therapeutic mAbs

We have assembled a large list of antibodies that are, or have been, in clinical development, and have full length sequences for a significant fraction of these. We have available an internship project over the summer to produce a library of structural models for this set of mAbs, and for selected cases to perform docking against their known antigen structures. Applicants should have prior experience of protein structure comparison and analysis, experience of comparative modelling (preferably with Modeller), and ideally experience of protein-protein docking. Additionally experience of antibody structure, CDRs, canonical residues, etc, would be fantastic.

If you are interested in a three to four month internship working on this on our Hinxton campus - please mail us with a full cv.

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Improvements in SureChEMBL's chemistry search and adoption of RDKit

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

Improved querying for SureChEMBL

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ChEMBL 34 is out!

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In search of the perfect assay description

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