Blogging from the ACS

I'm at the ACS in San Diego this week, there are three of the ChEMBLites here - two talks down, one to go. It's been a really great meeting, really excellent. I've even managed to sort of stay on UK time, so waking up at about 2am, and then having a good session on the computer before talks start at 8am. My only moan has been that on the computational side, there are too many interesting parallel sessions, and it's difficult to choose where to go. Anyway, I've spent some time with old and new friends, and feel really upbeat about the way that chemoinformatics is impacting our understanding of biology, and how progress is being made in how to design compounds that modulate biological systems. I sense that the availability of large-scale data and large-scale computing are really feeding off each other and allowing things to be developed that could only be imagined a few years ago.

And in a great advance for mankind, internet is free at the conference; seriously well done ACS for sorting this out - I'm fed up of paying serious cash for internet access at conferences.

Blogging really seems to have taken off this year - or at least I'm starting to track live blogging more than I did - Rajarshi Guha of NCTT has been a superstar - here's his twitter feed. A must follow account for those in the field.

Also great has been Carmen Drahl of the ACS itself - here's her twitter feed. Of particular note is the live-blogging she did on first time med. chem. disclosures. Great service - here's the link to the CEN hosted blog. I think there is a great opportunity here to help the world - crowd sourcing and immediately distributing key facts, Carmen has naturally focussed on the chemical structure aspects; but imagine if there were more like-minded people who captured this sort of really valuable data and tweeted or blogged as a community, in a way that others not able to be there could react to the data, analyse it and integrate in their research. If done right, and more importantly could be integrated into a living public and fully Open resource. If the world was even more perfect, the presenters would immediately post their slides online, with semantically marked up assays and InChIs of all the compounds.... hey, you can tell I'm in California!

The ACS tattoo above is pretty cool; maybe if you ask me nicely when we meet, I can show you mine.

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Here's a nice Christmas gift - ChEMBL 35 is out!

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ChEMBL 34 is out!

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Improved querying for SureChEMBL

Dear SureChEMBL users, Earlier this year we ran a survey to identify what you, the users, would like to see next in SureChEMBL. Thank you for offering your feedback! This gave us the opportunity to have some interesting discussions both internally and externally. While we can't publicly reveal precisely our plans for the coming months (everything will be delivered at the right time), we can at least say that improving the compound structure extraction quality is a priority. Unfortunately, the change won't happen overnight as reprocessing 167 millions patents takes a while. However, the good news is that the new generation of optical chemical structure recognition shows good performance, even for patent images! We hope we can share our results with you soon. So in the meantime, what are we doing? You may have noticed a few changes on the SureChEMBL main page. No more "Beta" flag since we consider the system to be stable enough (it does not mean that you will never ...

ChEMBL brings drug bioactivity data to the Protein Data Bank in Europe

In the quest to develop new drugs, understanding the 3D structure of molecules is crucial. Resources like the Protein Data Bank in Europe (PDBe) and the Cambridge Structural Database (CSD) provide these 3D blueprints for many biological molecules. However, researchers also need to know how these molecules interact with their biological target – their bioactivity. ChEMBL is a treasure trove of bioactivity data for countless drug-like molecules. It tells us how strongly a molecule binds to a target, how it affects a biological process, and even how it might be metabolized. But here's the catch: while ChEMBL provides extensive information on a molecule's activity and cross references to other data sources, it doesn't always tell us if a 3D structure is available for a specific drug-target complex. This can be a roadblock for researchers who need that structural information to design effective drugs. Therefore, connecting ChEMBL data with resources like PDBe and CSD is essen...

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