Social Media Ideas for Cheminformatics

Building a Scaffold-Split Random Forest QSAR Co-Scientist for EGFR Inhibitor Discovery Using ChEMBL, RDKit, SHAP, and BR...

In this tutorial, we build an autonomous AI co-scientist for EGFR C797S inhibitor discovery. We resolve the target through ChEMBL and UniProt, then mine IC50 records into a clean p...

In Silico Devices May Improve Drug Manufacturability

Augmenting experiments with in silico tools can help improve manufacturability and boost yields, says an AI technology company, in a conference debate about opportunities, challeng...

AI platform turns catalyst data into a discovery engine

A new AI-ready data framework could accelerate catalyst discovery, supporting cleaner energy and more sustainable chemical processes.

Molecular editing method could speed drug discovery

Scientists unveiled a reaction that swaps key carbon groups in complex compounds, offering a faster route to test new medicine candidates.

Quantum computing partnership targets faster design of advanced functional materials

Quantum computing and AI-driven molecular simulations could accelerate discovery and design of advanced materials for chemistry and life science applications.

Maynooth expert leading group on future of computational chemistry

‘Science asks you to be comfortable with uncertainty, which is easier to say than to live with day to day.’ Read more: Maynooth expert leading group on future of computational chem...

Integrating multi-type features and knowledge graph for graded prediction of drug-induced liver injury in humans

by Ying Liu, Kaimiao Hu, Jie Geng, Qi Dai, Leyi Wei, Ran Su Drug-induced liver toxicity poses a threat to human health and remains a significant reason for drug withdrawal from th...

Multiomics Mass Spec Workflows in Drug Discovery

Advances in end-to-end multiomics platforms and the underlying scientific knowledge now enable faster and more precise biomarker discovery, mechanistic insight generation, and ther...

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