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Author

M. Soellner

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Jul 2026

Real-World Assessment of Machine-Learned Docking Using Bioassay-Derived Benchmarks.

This work systematically evaluates the performance of a popular ML-based docking method, DiffDock-Pocket, on high-throughput screening (HTS) data sets derived from the PubChem BioAssay database, a premier source of bioactivity data.

Furyal Ahmed, Matthew B. Soellner, Charles L. Brooks · 0 citations