The ChEMBL-og

Before starting a new drug discovery project, it’s useful to compile existing data on compounds and targets of interest. Open access bioactivity databases such as ChEMBL support these efforts, offering structured and curated data in an easy-to-mine resource. To make the best use of ChEMBL, it’s important to understand the data types, structure and format. With this in mind, the ChEMBL team is providing a free “ Drug Design ” webinar! This webinar provides background on the ChEMBL database alongside worked examples highlighting some common scenarios in drug discovery initiatives. We’ve also included interface demos so that users can follow the examples and build upon these to extract data of interest to their project. We welcome feedback, questions, and suggestions and, as always, you can get in touch with us on our Helpdesk . In addition to this webinar, you can find our other training materials online, such as our deposition guide and introduction to the  API, as well as an FAQ ...

Last year, when I wanted to look at the evolution of ChEMBL over time I found it quite tricky . There were 34 releases at that point, but there was only one database format which was available for all 34 versions - MySQL. But downloading and installing all of these versions was painful as the contents of the .tar.gz are mostly but not exactly consistent, and the appropriate install command has changed a bit over the years. At the same time, since ChEMBL 19 we have provided SQLite versions of ChEMBL. This format is one of the few recommended formats for datasets as specified by the US Library of Congress (alongside JSON, CSV and XML). SQLite is an inherently simpler database format to deal with as it doesn't require the user to setup a server and import the database; rather we provide a .sqlite file which the user can use straightaway after unzipping the .tar.gz. A member of our community, Charles Tapley Hoyt, has gone further and built on this with the ChEMBL Downloader project...