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Showing posts from 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 diffe…

Mechanism of Action and Drug Indication data on the interface.

Two new 'Browse' pages have been added to the interface; Browse Drug Mechanisms and Browse Drug Indications. Users can now access these 2 pages directly to explore all the data. Or alternatively, they can land on these pages from drugs, compounds and targets in ChEMBL.

Accessing all the data from the main page
The 'circles' visualisation on the main page shows a summary of the entities in ChEMBL. Circles for Drug Mechanisms of Action and Drug Indications have been added. By clicking on the circles, you will be taken to a page that allows you to explore the corresponding entity. 
The Browse Drug Mechanisms and Browse Drug Indications pages allow you to use filters, link to other entities, and download the data in the same way as the other 'Browse' pages.


Accessing Drug Indication and Drug Mechanism data related to other entities
You can now explore the Drug Indication and Drug Mechanism data in relation to the following entities:

From Browse Drug Mechanisms you…