Fungal-selective HSP90 virtual screening: docking, hydration-site scoring, MD, and MM-GBSA artifacts

Reproducibility artifacts for a fungal-versus-human HSP90 selectivity workflow comparing Candida albicans HSP90 (PDB 6CJL) with human HSP90α (PDB 4EGK). The deposition contains docking-consensus and corrected GIST hydration-site outputs; 40 OpenMM OBC2 complex simulations (20 compounds × 2 targets × 30 ns); trajectory QC and convergence metrics; and AmberTools MM-GBSA inputs, per-frame energies, uncertainties, and selectivity rankings calculated over 10–30 ns. The 20-compound Tier-2 panel was selected by a docking-only dual-target Pareto rule. GIST was excluded from compound selection after an 11-variant sensitivity analysis showed the water-displacement score was unstable under reasonable parameter changes. The selectivity convention is ΔΔG = ΔGfungal − ΔGhuman.