Second announcement of 2nd ChEMBL User Group Meeting This is a reminder that the 2nd ChEMBL User Group Meeting will take place on June 10-11 on the Wellcome Genome Campus, Hinxton, near Cambri...

The deadline for in-person registration for the upcoming ChEMBL UGM is 18th March so please register soon. It would be great to see you there.

#chembl #cheminformatics #chemsky

chembl.blogspot.com/2026/03/seco...

Second announcement of 2nd ChEMBL User Group Meeting This is a reminder that the 2nd ChEMBL User Group Meeting will take place on June 10-11 on the Wellcome Genome Campus, Hinxton, near Cambri...

The deadline for in-person registration for the upcoming ChEMBL UGM is 18th March so please register soon. It would be great to see you there.

#chembl #cheminformatics #chemsky

chembl.blogspot.com/2026/03/seco...

Original post on fosstodon.org

New Blog Post: Prioritizing Drug-Like 💊 ChEMBL Compounds Within Target 🎯 Profiles

In this post, I go through how to use the #Python #ChEMBL #API and #SQLite to:
• Retrieve compound and target activity data programmatically
• Build a local database of molecules and their associated targets
• […]

DrLungker: A Deep Ensemble Learning Framework for Predicting Anti‐Lung Cancer Compound Activity and Validating Multitarget Potency through WaterMap, DFT, MD Simulations, and MM‐GBSA Analysis To develop DrLungker, this study integrates large-scale BioAssay data with deep learning and ensemble modeling to accurately predict lung-cancer-active compounds. The framework's validation involved ...

AI meets lung cancer drug discovery 🧠🫁

Ahmad & Raza (2025) present DrLungker, a deep ensemble learning framework trained on 26k+ compounds from ChEMBL & PubChem. 🔗 doi.org/10.1002/adts... @chembl.bsky.social

#AI #Cheminformatics #DrugDiscovery #QSAR #chemsky #ChEMBL

Apply now! Or DM me if you have questions. This is a hands-on role managing the dev team responsible for #chembl, #chebi, etc. Looking forward to seeing who applies!

Original post on scholar.social

ChEMBL 36 is out! if you're using chembl-downloader for all of your ChEMBL needs, then you just have to re-run your reproducible workflows and get arbitrarily new and better results, you beautiful nerd

chembl.blogspot.com/2025/09/chembl-36-is-out...

#chembl #cheminformatics […]

Make the most of the ChEMBL interface with our newest webinar! Before starting a new drug discovery project, it’s useful to compile existing data on compounds and targets of interest. Open access bioacti...

We've just released a webinar that provides background on the #chembl database alongside worked examples highlighting some common scenarios in drug discovery initiatives.

chembl.blogspot.com/2025/09/make...

We have gone back in time and generated SQLite files for all releases of #ChEMBL from version 1 onwards making it easier to carry out analyses across ChEMBL versions.

chembl.blogspot.com/2025/09/sqli...

Want to work with me on cool stuff? #ukchemjobs #chembl #chemjobs

Original post on social.edu.nl

new blog: "One Million IUPAC names #4: a lot is happening" chem-bla-ics.linkedchemistry.info/2025/08/09/one-million-i...

"A lot is happening. If you have been following this project more closesly, you may have already seen some interesting updates, but I will post it here […]

#cheminformatics #chembl #surechembl #chemjobs #chempostdocs

New #publication from our network! Our partners at @fraunhoferitmp.bsky.social introduce the Knowledge Graph Generator (KGG) — an automated workflow for building disease-specific #KnowledgeGraphs using public data sources like #ChEMBL and #UNIPROT.

👉 academic.oup.com/bioinformati...

PS: 📅 #HELPLINE. Want to discuss your article? Need help structuring your story? Make a date with the editors of Low Code for Data Science via Calendly → calendly.com/low-code-blo...

#datascience #cheminformatics #compounds #chembl #KNIME #lowcode #nocode #opensource #visualprogramming

Unveiling Biological Targets with KNIME A Hands-On Workflow Powered by ChEMBL Data

Unveiling #biological #targets with #KNIME? Giovanni Cincilla, Bill Tatsis and Nathan Brown at #Healx developed a #KNIME workflow powered by #ChEMBL data to explore how groups of compounds interact with biological targets—an essential step in #drug #discovery.

📌 #READ → medium.com/low-code-for...

Integration Chembl REST API and Claude with MCP #compchem #chembl #mcp #llms #api #rest

Frontend Developer We are looking for a talented frontend developer to join the Chemical Biology team at the European Bioinformatics Institute (EMBL-EBI) located on the Wellcome Genome Campus near Cambridge in the UK. T...

Opportunity for frontend developer at European Bioinformatics Institute (Hinxton UK) ref: JR970 | duration: 3 years | closing: 01-Jun-2025 #CompSci #DataScience #cheminformatics #bioinformatics #ChemBiol #ChEMBL #SureChEMBL #UniChem #chemsky 🧪
embl.wd103.myworkdayjobs.com/en-US/EMBL/d...

Fifteen years of ChEMBL and its role in cheminformatics and drug discovery - Journal of Cheminformatics In October 2024 we celebrated the 15th anniversary of the first launch of ChEMBL, Europe’s most impactful, open-access drug discovery database, hosted by EMBL’s European Bioinformatics Institute (EMBL...

Zdrazil (2025) Fifteen years of #ChEMBL and its role in #cheminformatics and #DrugDiscovery. J Cheminform 17:32 | #DataScience #MedChem #DrugDesign #CompChem #OpenAccess #chemsky 🧪
doi.org/10.1186/s133...

An #ML pipeline
- to quantify similarities between human and animal protein targets
- using
1. protein 3D structure-based features from #PDB
2. nominal data from #UNIPROT
3. bioactivity data from #ChEMBL
- to identify optimum animal model for studying a target
👇

Here's a new post on my 1st encounter with building a simple deep learning model on manually-compiled ADRs data (thanks to @baoilleach.bsky.social for feedback) - jhylin.github.io/Data_in_life...

Notes re. data - jhylin.github.io/Data_in_life...
#PyTorch #RDKit #ChEMBL #embeddings #cheminfomatics

🎉Our latest publication "Predicting Polypharmacology with Web-Based Tools" by @maedehdarsaraee.bsky.social, Sacha Javor, and Jean-Louis Reymond is now published on Wiley!
Read it here👉
onlinelibrary.wiley.com/doi/abs/10.1...

#DCBP
#polypharmacology
#target_prediction
#chembl
#fingerprint
#ML

ChEMBL get Document by ID – cgraebin001 This component retrieves information about a document (Publication, Book, Patent, Dataset) in the ChEMBL using its identifier number (ChEMBLID) as query. Retri…

Still on the #knime #chemistry topic: still exploring the #ChEMBL REST API, I made another component that can retrieve a document data (authors, journal title, year, volume, pages, DOI, PubMED ID, Patent ID) from the correspondent Document ChEMBLID

hub.knime.com/s/8a1Txmjb_R...

ChEMBL Activity Search by ID – cgraebin001 This component uses the ChEMBL REST webservices API to retrieve biological activities reported to a compound represented by its ChEMBLID. If you don't have the…

One more for the #knime #chemistry folks around:
My last custom component for KNIME could find if a given chemical structure can be found on the #ChEMBL database. What about biological activities?
This second component retrieves does this using the ChEMBLID as query: hub.knime.com/s/22f3jdJjRK...

Here are some snapshots from the #ChEMBL symposium! Dr. Samantha attended & delivered a wonderful talk about the #SemanticWeb! You can find the slides right here ➡️ zenodo.org/records/1388...

#PSDI #event #semantics #semanticweb

Don't forget to catch Dr. Samantha's talk about the topic: The Semantic Web is dead, Long live the Semantic Web - The future of Semantics in the Physical Sciences at 14:00 BST at the #ChEMBL symposium. Join virtually using the link in the agenda: t.ly/H20xH

#PSDI #CheMBL #event #talk #semantics

I have finally grown more trees leading to a new post on boosted trees, re. chaining Scikit-mol's transformers along with AdaBoost and XGBoost via Scikit_learn's interface and pipelines
jhylin.github.io/Data_in_life...
#cheminformatics #chembl #rdkit #python #xgboost #adaboost #sklearn #scikit_mol

Release of #ChEMBL 34 (includes a full update to drug and clinical candidate drug data) #cheminformatics #DataScience #MedChem #CompChem #chemsky 🧪 chembl.blogspot.com/2024/04/chem...

In an attempt to complete the random forest (RF) series, here's another follow-up post on RF classifier with more on imbalanced dataset - jhylin.github.io/Data_in_life...
#cheminformatics #ml #rf #chembl #chembl_downloader #scikit_mol #rdkit #Scikit_Learn #ghostml #Python

Extract format data from chembl with Dask #cheminformatics #memo #chembl iwatobipen.wordpress.com/2024/01/08/e...

ChEMBL multitask prediction with python requrests #memo #chembl #cheminfo iwatobipen.wordpress.com/2023/12/29/c... @iwatobipenより

A follow-up on the decision tree series leading to a random forest this time - jhylin.github.io/Data_in_life...
Jupyter notebook link: github.com/jhylin/ML2-2...
#ml #randomforest #scikitlearn #pandas #seaborn #matplotlib #python #cheminformatics #chembl #drugdiscovery