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Thursday, 19 December 2019

Merry Christmas and ChEMBL_26 coming soon!


The ChEMBL team will be heading off for Christmas soon, but just before we do, we wanted to share some updates...

First, thanks to all of our many users and collaborators and we wish you all a happy holiday season and a productive 2020!

Thanks also to everyone who helped us celebrate 10 years of ChEMBL at our symposium in October. For those who were unable to make it on the day, many of the talks and posters are available here.

Over the last few months we've been busy working on ChEMBL_26, which we plan to release early next year. There will be some important changes in this release:

We are now using RDKit for almost all of our compound-related processing. For the first time in ChEMBL_26, this will include compound standardisation (look out for more info on this in the new year), salt-stripping, generation of canonical smiles, structural alerts, substructure searches and similarity searches (via FPSim2). Therefore, all molecules have been reprocessed and you may notice some differences compared with previous releases.

We have also switched our pKa calculations to use ChemAxon software. The compound properties ACD_MOST_APKA, ACD_MOST_BPKA, ACD_LOGP and ACD_LOGD will now therefore become CX_MOST_APKA, CX_MOST_BPKA, CX_LOGP and CX_LOGD.

Target predictions are also now being generated by a new method, using conformal prediction models.

Finally, our old ChEMBL interface will be switched off at the end of the year, so if you haven't made the jump yet, now is the time! We are still making improvements to the new interface and adding new features, so if you have any suggestions or feedback please do let us know.


The ChEMBL Team


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