bioRxiv · 22 Sept 2026 · Preprint · Open access

A Graph-based QSAR Modeling Pipeline for Predicting In vitro PubChem Assays and In vivo Human Hepatotoxicity: Mechanistic Analysis of Caspase-3/7 Activation

Chitikela, Zhu + 1 more

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Artificial intelligence in drug discovery - what it is, where we stand and the path forward.
Nature Reviews Drug Discovery · 7 Aug 2026 · Review
AI in drug discovery has shown limited clinically relevant impact despite decades of development, highlighting the need for improved translational focus.
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https://jclub.com.au/a/42567977
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PCIM-DTA: pairwise conditional interaction modeling for drug-target affinity prediction under cold-start scenarios.
Bioinformatics · 31 Aug 2026 · Journal Article
PCIM-DTA achieves state-of-the-art performance in drug-target affinity prediction under various cold-start scenarios, including cold-drug and cold-target conditions.
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https://jclub.com.au/a/42671309
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