Scoring-Function-Agnostic and -Dependent Outcomes in BCL-2 G-Quadruplex Ensemble Docking: Data and Code

Complete dataset for a dual scoring function virtual screening campaign against the human BCL-2 promoter G-quadruplex (G4) structure (PDB: 2F8U). Includes: (1) 10 NMR conformer receptor structures; (2) AutoDock Vina docking scores for 114 ensemble-docked compounds across all 10 models (1,140 calculations); (3) rDock cross-validation scores for 113 compounds across all 10 models (1,130 calculations); (4) cross-scoring comparison data for 38 overlapping compounds with molecular descriptor analysis; (5) compound annotations with names, SMILES, molecular properties, pharmacological classes, and dual scoring function rankings (33 fields); (6) docking poses (PDBQT) for 114 compounds and 33 negative controls across 10 NMR models; (7) sigma-scaling perturbation analysis results for both scoring functions (5 perturbation levels, 3 replicates each, 600 total calculations); (8) discrimination analysis (Vina: AUROC = 0.748, p = 0.010; rDock: AUROC = 0.602, p = 0.162) comparing G4-specific ligands vs. 32--33 FDA-approved negative controls with both scoring functions; (9) complete Python pipeline scripts (35 scripts) for full reproducibility.