Honored to participate in the hybrid #CAiSMD workshop in Cameron, Germany today.
Grateful to the organizers and attendees for the insightful discussions on potential collaborations in #ChemicalSpace. A special thank you to Prof. Fidele Ntie-Kang for the warm welcome!
#Chemoinformatics #Toxicology
New Grand Challenge article revisiting the progress and future challenges of computer-aided drug design, including chemical space exploration, methodology integration, open science, and education in the AI era.
www.frontiersin.org/journals/dru...
#DrugDiscovery #Chemoinformatics #CADD #AIinScience
🧬 Sharing an #openacces review that highlights how chemoinformatics, molecular modeling, structural bioinformatics, and machine learning are accelerating the design of protein degraders. 👉
doi.org/10.1016/j.dr...
#PROTAC #DrugDiscovery #Chemoinformatics #ComputationalChemistry
The Issue “Good Practices in AI: Democratization of Open Science” is out. Honored to serve as Guest Editor and work with outstanding colleagues @filipmiljkovic.bsky.social @rociomer.bsky.social @wpwalters.bsky.social
👉
www.sciencedirect.com/special-issu...
#AI #OpenScience #Chemoinformatics
Sharing our @chemicalscience.rsc.org review on how #chemoinformatics and bioinformatics are reshaping the #peptide #chemicalspace. Kudos @delafuentelab.bsky.social @edgarlopez2.bsky.social Massyel, Jean-Paul.
👉pubs.rsc.org/en/content/articlehtml/2...
Who knew, when first starting a chemistry degree, that the humble hydrogen atom would give you more trouble than all the rest put together, yes, even the metals 😂 #chemoinformatics #chemistsWhoCode #chemchat
New open tools for #metallodrugs !
Sharing work of @edgarlopez2.bsky.social, introducing MetAP DB, the first open-access database of FDA-approved metal-based drugs, and Metal-FP fingerprints.
rdcu.be/eSSNv
#Chemoinformatics #drugdiscovery
Heartfelt congratulations to Dr. Alberto Marbán González for the thoughtful planning and dedicated work in developing #focusedlibraries #antibacterial drug discovery targeting S. aureus. Read the details #openaccesss👉 onlinelibrary.wiley.com/share/TU8WW3...
#chemoinformatics #ComputationalChemistry
A most excellent molecule with which to conclude the week #SynChem #BB #DrugDesign #DrugDiscovery #chemoinformatics #chemsky 🧪
enaminestore.com/catalog/EN30...
🚨 We are hiring a Postdoc (12 months) at INSA Rouen Normandie
Topic: Machine Learning / Deep Learning for Organic Synthesis
Starting Nov 2025
👉 Details & application: bgauzere.github.io/news/offre_p...
#MachineLearning #DeepLearning #Chemoinformatics #PostdocJobs
Exciting news in graph classification: a new method using topological indices promises enhanced accuracy in predicting molecular properties and analyzing biological networks. How do you think this will impact your field? #AI #Bioinformatics #Chemoinformatics LINK
New J. Chemometrics study: alpha-D-mannopyranoside vs FimH (E. coli UTI target).
📊 >5,600 descriptors via #alvaDesc → PCA showed HRG & WiG differentiate its superior activity.
📄 doi.org/10.1002/cem....
🔗 alvascience.com/alvadesc/
#QSAR #Chemoinformatics #moleculardescriptors
🧠💊 The 2nd AIDD Workshop kicks off next week at #ICANN2025 in Kaunas! Brought to you by AiChemist MSCA-DN!
Join top minds in AI + drug discovery for cutting-edge talks on XAI, molecular modeling & more.
Details 👉 aichemist.eu/icann2025
#AI #DrugDiscovery #Chemoinformatics
🚀 New publication! “On the Biologically Relevant Chemical Space”
BioReCS: A subset of the chemical universe—shaped by active, inactive, and even toxic molecules.
👉 Read more: www.frontiersin.org/journals/dru...
#DrugDiscovery #ChemicalSpace #MedChem #AI #Chemoinformatics
SbD4Skin by EosCloud: Integrating multi-view molecular representation for predicting skin sensitization, irritation, and acute dermal toxicity. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.08.001
🔗 SbD4Skin by EosCloud: Integrating multi-view molecular representation for predicting skin sensitization, irritation, and acute dermal toxicity. DOI: doi.org/10.1016/j.cs...
📚 CSBJ Nanoscience and Advanced Materials: www.csbj.org/nano
#Toxicology #SkinSafety #Chemoinformatics #CSBJNAM @csbj.org
Zhu et al. propose a unified framework for modeling contaminant degradation, combining redox potentials and molecular descriptors from alvaDesc
Read: doi.org/10.1016/j.wa...
More on alvaDesc: alvascience.com/alvadesc/
#QSAR #Chemoinformatics #WaterResearch #moleculardescriptors #chemsky
🧪 New study by Noviandy et al. applies explainable ML to predict HCV NS5B inhibitor activity using ensemble LightGBM and QSAR descriptors from #alvaDesc.
🔗 doi.org/10.1016/j.is...
📘 alvascience.com/alvadesc/
#DrugDiscovery #QSAR #MachineLearning #HepatitisC #Chemoinformatics #chemsky
MolecularGraph.jl v0.19.0 is available. RDKitMinimalLib now can be accessible from MolecularGraph.jl via RDKit-compatible CommonChem JSON #rdkit #julialang #chemoinformatics t.co/v2A6qk5TuY
Heterophily-informed Message Passing
Haishan Wang, Arno Solin, Vikas K Garg
Action editor: Petar Veličković
https://openreview.net/forum?id=9fPinz1iH2
#chemoinformatics #embeddings #generative
📣We offer a #PhDposition in #MachineLearning for #EnzymeDesign in Mehdi Davari's group. Funded within the Priority Programme SPP2363 “Molecular Machine Learning” by @dfg.de.
🔗All information: www.ipb-halle.de/en/career/jo...
📅Apply now!
#Bioinformatics
#Chemoinformatics
#Joboffer
#Scijobs
Really enjoyed hosting @jpoverington.bsky.social from @drughunter.com today for @led3hub.bsky.social lecture @leidenscience.bsky.social Some great insights into how #genetics informs #drug target selection and how we can leverage #chemoinformatics to reduce attrition in #drugdevelopment.
Spring UK-QSAR meeting: Registration is now open! Find out more here
ukqsar.org/index.php/20...
📆 Tuesday 15th April 2025
📍Francis Crick Institute, London
#ukqsar #compchem #cheminformatics #chemoinformatics
📰 Introduction à la chémoinformatique : pour tout comprendre sur les bases de données de molécules et d'ingrédients 🧪 ⚗️ 👩🔬
https://bioinfo-fr.net/des-molecules-et-des-donnees
#bioinfofr #chemoinformatics
🚀 Scikit-Mol Update: Better Documentation, Smoother Contributions! 📚
Thanks to the amazing work of Anton Siomchen, our documentation is now easier to access and navigate!
Explore the updated docs here: 👉 scikit-mol.readthedocs.io/en/latest/
#ScikitMol #Chemoinformatics #MachineLearning
Excited to announce the upcoming @elixircz.bsky.social PhD Conference in #Bioinformatics, #Chemoinformatics, and #ComputationalBiology! Join us for 2 days of student presentations, a posters, and insightful discussions with distinguished scientists. 🧬https://bioinformatics.cuni.cz/phdconf2025
The new issue of @RSC_CICAG Distillate has been published. It’s full
Of useful information and updates:
www.rsccicag.org/index_htm_fi...
#cheminformatics #chemoinformatics #compchem #medchem
🎉 Excited to announce the release of Scikit-Mol 0.4.5! Big thanks to Anton Siomchen for contributing two amazing PRs that bring bug fixes, robustness improvements, and under-the-hood enhancements. 🧪 #Chemoinformatics #MachineLearning
The QSAR, Chemoinformatics and Modeling Society (QCMS) is now on Bluesky.
Follow us for interesting news on the society's initiatives and activities!
#QSAR #Chemoinformatics #EuroQSAR #MolecularModelling #ComputationalChemistry
Bajorath (2024) Milestones in #chemoinformatics: global view of the field. J Cheminform 16, 124 #cheminformatics #CompChem #DrugDesign #DrugDiscovery #chemsky 🧪
doi.org/10.1186/s133...
#fairdata in chemistry! #linkingdata #chemsky #chemoinformatics
