Supplemental File S6. Prepared PDBQT inputs for all seven receptors and five ligands, docking metadata, 35 configuration files, archived logs, and five nine-mode HSP90AA1 pose-output PDBQT files. The recorded software is AutoDockTools 1.5.7 and AutoDock Vina 1.2.6. The configuration files do not override CLI defaults (exhaustiveness 8; num_modes 9). Mode 1 was used for visualization. The five output assignments are supported by exact agreement between their mode-1 scores and the HSP90AA1 row in Table 2. Pose-output PDBQT files for the remaining 30 target-compound pairs were not retained.
