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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

Christian Chung

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Open access Aug 2026

Structural Context Determines Docking Engine Performance: A Family-Stratified Benchmark of Six Engines

Molecular docking and co-folding engines are widely used to prioritize compounds for wet-lab validation, yet their accuracy is known to vary substantially across protein targets for reasons that remain only qualitatively understood. Here we benchmark six docking and co-folding engines (RevDock, DiffDock, Boltz2, AutoDo...

Kristoffer Alejo, Sarah Fisher, Tejaswan Kalluri et al. · 0 citations
Open access Jul 2026

Computational Lead Optimization on BACE1: Relative Binding Free Energy Perturbation as the Terminal Refinement Layer

A four-tiered computational benchmarking study evaluating five engines against a panel of 36 compounds targeting β-secretase 1, a validated Alzheimer’s disease target with extensive co-crystal ground truth, characterized what each engine contributes independently and where RevFEP delivers signals no other engine achiev...

Kristoffer Alejo, Christopher Korban, Christian Chung · 0 citations

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