Structural Context Determines Docking Engine Performance: A Family-Stratified Benchmark of Six Engines
Kristoffer Alejo, Sarah Fisher, Tejaswan Kalluri, Balkrushna More, Hrishikesh Rajgure, Pritam Kumar Panda, Christopher Korban, Christian Chung
This paper benchmarks six molecular docking and co-folding engines across 14 protein families, finding that engine performance depends on structural and physical characteristics of the target.
bioRxiv · Aug 11, 2026 · PreprintBiochemistry