2605.02426 MolecularDockingEngine: Computational Virtual Screening with Geometric Pocket Detection, Multi-Term Scoring, and ADMET Filtering
Computational molecular docking is central to structure-based drug discovery. We present MolecularDockingEngine, a pure-Python virtual screening pipeline implementing: (1) geometric binding pocket detection using probe sphere rolling; (2) ligand conformer generation with rotatable bond sampling; (3) a multi-term scoring function combining van der Waals (Lennard-Jones 6-12), electrostatics (Coulomb), hydrogen bonding, and desolvation terms; (4) virtual screening of 200-compound libraries; and (5) ADMET filtering (Lipinski + TPSA + rotatable bonds).