ChemSpider links now available in ChEMBLdb

Here at ChEMBL, we are often contacted by users who are interested in purchasing some of the compounds that we store in our databases. However, our compounds are curated directly from the literature and we do not have access to physical samples. To enable our users to find supplier information for the compounds, we have now added direct links from ChEMBL to ChemSpider. ChemSpider is a resource containing millions of chemical structures, with associated property information. This property information also includes supplier information, where available. You can connect to ChemSpider via our Compound Report Card, under "Database Links" and by clicking on the Standard InchiKey hyperlink you will be taken directly to the same compound in ChemSpider.

You can also connect directly to ChEMBLdb via ChemSpi der using the hyperlink found under their "Biological Data" tab.

Comments

ChEMBL 34 is out!

We are delighted to announce the release of ChEMBL 34, which includes a full update to drug and clinical candidate drug data. This version of the database, prepared on 28/03/2024 contains: 2,431,025 compounds (of which 2,409,270 have mol files) 3,106,257 compound records (non-unique compounds) 20,772,701 activities 1,644,390 assays 15,598 targets 89,892 documents Data can be downloaded from the ChEMBL FTP site: https://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/releases/chembl_34/ Please see ChEMBL_34 release notes for full details of all changes in this release: https://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/releases/chembl_34/chembl_34_release_notes.txt New Data Sources European Medicines Agency (src_id = 66): European Medicines Agency's data correspond to EMA drugs prior to 20 January 2023 (excluding ...

SureChEMBL gets a facelift

Dear SureChEMBL users, Over the past year, we’ve introduced several updates to the SureChEMBL platform, focusing on improving functionality while maintaining a clean and intuitive design. Even small changes can have a big impact on your experience, and our goal remains the same: to provide high-quality patent annotation with a simple, effective way to find the data you need. What’s Changed? After careful consideration, we’ve redesigned the landing page to make your navigation smoother and more intuitive. From top to bottom: - Announcements Section: Stay up to date with the latest news and updates directly from this blog. Never miss any update! - Enhanced Search Bar: The main search bar is still your go-to for text searches, still with three pre-filter radio buttons to quickly narrow your results without hassle. - Improved Query Assistant: Our query assistant has been redesigned and upgraded to help you craft more precise queries. It now includes five operator options: E...

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...

ChEMBL webinar @ School of Chemoinformatics in Latin America

Recently, the ChEMBL team participated in the " School of Chemoinformatics in Latin America " which was kindly organized by José Medina-Franco and Karina Martinez-Mayorga (both at the National Autonomous University of Mexico). The event was very well attended with 1,181 registrants from 79 different countries. 57% of the participants attended from Latin America, 23% from Asia, and around 8% from Africa and Europe, respectively. 52% of the participants were students (undergraduate and graduate students). Distribution by country Distribution by role Participants could learn a bou t the ChEMBL database and UniChem. We covered different topics to answer these questions: • What is ChEMBL and how is it structured ? • Which data does ChEMBL contain ? • How is data extracted from scientic articles ? • How is the data in ChEMBL curated ? • How is drug ...

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

Use your well-deserved Christmas holidays to spend time with your loved ones and explore the new release of ChEMBL 35! This fresh release comes with a wealth of new data sets and some new data sources as well. Examples include a total of 14 datasets deposited by by the ASAP ( AI-driven Structure-enabled Antiviral Platform) project, a new NTD data se t by Aberystwyth University on anti-schistosome activity, nine new chemical probe data sets, and seven new data sets for the Chemogenomic library of the EUbOPEN project. We also inlcuded a few new fields that do impr ove the provenance and FAIRness of the data we host in ChEMBL: 1) A CONTACT field has been added to the DOCs table which should contain a contact profile of someone willing to be contacted about details of the dataset (ideally an ORCID ID; up to 3 contacts can be provided). 2) In an effort to provide more detailed information about the source of a deposited dat...

The ChEMBL-og

Search This Blog