🤖 What happens when we let a Transformer model, not a docking engine, judge protein–ligand affinity?

🔗 DrugForm-DTA: Towards real-world drug-target binding affinity model. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.09.023

📚 CSBJ: https://www.csbj.org/

#DrugDevelopment #DrugDiscovery #Cheminformatics #StructuralBiology #ChemicalBiology #DrugTargetAffinity #QSAR

🧪 Can AI revolutionize how we test chemicals for skin safety—without animal experiments?

🔗 SbD4Skin by EosCloud: Integrating multi-view molecular representation for predicting skin sensitization, irritation, and acute dermal toxicity. DOI: https://doi.org/10.1016/j.csbj.2025.08.001

📚 CSBJ Nanoscience and Advanced Materials: https://www.csbj.org/nano

#Toxicology #AI #SkinSafety #MachineLearning #Cosmetics #SbD4Skin #NoAnimalTesting #FAIRdata #Chemoinformatics #RegulatoryScience #QSAR #CSBJNAM @csbj

Химический IT кентавр – хемоинформатика

В 21 веке мы сталкиваемся с бурным развитием мультидисциплинарных наук, где информационные технологии играют ключевую роль. Одной из привлекающих внимание областей, где эти технологии активно применяются, является хемоинформатика (от анг. chemoinformatics ). Определение, данное И.Гастайгером, звучит так, хемоинформатика — это применение методов информатики для решения химических задач [ 1 ].

https://habr.com/ru/articles/825516/

#хемоинформатика #машинное_обучение_в_химии #drug_design #qsar #предиктивная_токсикология

Our new paper "Exploring QSAR models for activity-cliff prediction" is now out: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-023-00708-w — well done, Markus @MDablander! Terrific collaboration with @ThierryHanser at @LhasaLimited and @RenaudLambiotte. (ECFP, descriptors, GINs) x (RF, kNN, MLP) compared. #AI #ML #QSAR

Don't forget our webinar on #QSAR Toolbox! You'll get practical advice on its new features & learn how it connects to IUCLID. We'll also tell you how to use it to support read-across studies for #EU_REACH info requirements. #AlternativesToAnimalTesting

🔗 https://fcld.ly/qsarwebinarapril22t

🐦🔗: https://nitter.eu/EU_ECHA/status/1519287777598361601

RT @EU_ECHA: Don't forget our webinar on #QSAR Toolbox! You'll get practical advice on its new features & learn how it connects to IUCLID. We'll also tell you how to use it to support read-across studies for #EU_REACH info requirements. #AlternativesToAnimalTesting

🔗 https://www.echa.europa.eu/-/new-developments-and-regulatory-applications-of-the-qsar-toolbox?utm_campaign=Promo+for+QSAR+webinar+March+2022&utm_source=Twitter.com&utm_med…

🐦🔗: https://nitter.eu/EU_ECHA/status/1515739961131208713

Don't forget our webinar on #QSAR Toolbox! You'll get practical advice on its new features & learn how it connects to IUCLID. We'll also tell you how to use it to support read-across studies for #EU_REACH info requirements. #AlternativesToAnimalTesting

🔗 https://fcld.ly/qsarwebinarapril22t

🐦🔗: https://nitter.eu/EU_ECHA/status/1515253704143912968