################################################################### # If you used Vina-GPU in your work, please cite: # # # # Tang, S.; Chen, R.; Lin, M.; Lin, Q.; Zhu, Y.; Ding, J.; Hu, H.;# # Ling, M.; Wu, J. Accelerating AutoDock Vina with GPUs. # # Molecules 2022, 27, 3041. # # https://doi.org/10.3390/molecules27093041 # # # # And also the origin AutoDock Vina paper: # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # ################################################################### WARNING: The search space volume > 27000 Angstrom^3 (See FAQ) Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1234218163 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 2 -7.1 15.597 22.065 3 -7.0 4.102 8.801 4 -7.0 17.116 20.806 5 -7.0 8.554 14.990 6 -6.9 4.203 10.062 7 -6.9 16.713 20.857 8 -6.9 15.457 21.470 9 -6.8 4.931 11.809 10 -6.8 16.133 21.136 11 -6.8 16.241 20.792 12 -6.7 5.829 13.383 13 -6.7 5.107 12.372 14 -6.6 6.568 12.851 15 -6.6 4.409 8.951 16 -6.6 6.884 12.396 17 -6.6 16.227 21.762 18 -6.5 4.097 8.546 19 -6.4 16.720 21.857 20 -6.3 15.882 21.773 Writing output ... done.