Docking scores, size-corrected rankings, molecular dynamics analyses and MM-GBSA estimates for 96 plant-derived constituents against ten bacterial targets, with a crystallographic control

Derived data and analysis code for every figure and table in the related article, submitted to Computational and Theoretical Chemistry. Contents: AutoDock Vina scores and size-corrected values for 96 compounds against ten bacterial targets; per-target redocking validation; and for five complexes (four test ligands plus the co-crystallised inhibitor PC190723 on S. aureus FtsZ, PDB 3VOB) the OpenMM System, starting coordinates, RMSD, RMSF, contact and hydrogen-bond occupancy, and MM-GBSA per-frame series. Production trajectories (1.3 GB) are available from the corresponding author on request. See DEPOSIT_README.txt.