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Sponsored Design Multi-Agent AI Systems Using MCP and A2A: Engineer your own Pyt Design Multi-Agent AI Systems Using MCP and A2A: Engineer your own Pyt

Author

Ruili Huang

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Open access Oct 2026

Integrating in silico ADME modeling with Tox21 toxicity profiling to support compound prioritization

Toxicity remains a leading cause of late-stage attrition in drug development and is heavily influenced by a compound’s ADME (Absorption, Distribution, Metabolism, and Excretion) properties. The ability of a molecule to reach its target tissue, persist in circulation, or undergo bioactivation fundamentally shapes its...

Pranav Shah, C. Weber, Nivedita Kinatukara et al. · 0 citations
Sep 2026

Integrating Tox21 Assay Data and Chemical Fingerprints for Neurotoxicity Prediction

The effectiveness of integrating high-throughput assay data with chemical structure analysis to enable reliable in silico prediction of neurotoxicity is demonstrated, offering a scalable and animal-free approach for assisting chemical safety assessment.

Zoe Li, Li Zhang, Tuan Xu et al. · 0 citations
Open access Jul 2026

In vitro bioactivity profile-driven discovery of drug synergies in hepatocellular carcinoma

A data-driven workflow to integrate two orthogonal single-agent resources for 244 drugs, including cell viability profiles across 11 liver cancer cell lines and bioactivity signatures across 1,925 biochemical and cell-based assays is developed.

Tuan Xu, Miao Xu, Deborah K. Ngan et al. · 0 citations

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