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Lai Hoang Son Le

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Open access Jul 2026

Rank-Resolved Multi-Engine Docking and Optuna-Optimized Re-Ranking with ProDock for Virtual Screening

Structural investigation of re-docked actives showed that re-ranked poses were more native-like, with improved binding-site occupancy, reduced centroid displacement, and greater recovery of co-crystal interactions.

Lai Hoang Son Le, Thanh-An Pham, Ngoc Nguyen Tran et al. · bioRxiv · 0 citations