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q-bio.QM2025★ 2 cited
Molecular Embedding-Based Algorithm Selection in Protein-Ligand Docking
Jiabao Brad Wang, Siyuan Cao, Hongxuan Wu +2
Selecting an effective docking algorithm is highly context-dependent, and no single method performs reliably across structural, chemical, and protocol regimes. MolAS is a lightweig…
cs.AI2025
MC-GNNAS-Dock: Multi-criteria GNN-based Algorithm Selection for Molecular Docking
Siyuan Cao, Hongxuan Wu, Jiabao Brad Wang +2
Molecular docking is a core tool in drug discovery for predicting ligand-target interactions. Despite the availability of diverse search-based and machine learning approaches, no s…