################################################################### # 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: -1695775376 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.9 0.000 0.000 2 -9.8 3.139 5.806 3 -9.8 2.751 5.415 4 -9.7 2.889 6.269 5 -9.7 2.987 5.607 6 -9.4 5.408 17.331 7 -9.4 2.972 6.374 8 -9.4 7.484 15.712 9 -9.4 9.853 17.273 10 -9.3 2.918 17.769 11 -9.3 5.628 17.820 12 -9.3 4.644 8.897 13 -9.2 4.377 7.882 14 -9.2 3.104 18.117 15 -9.2 3.629 18.076 16 -9.2 3.495 16.387 17 -9.2 2.878 5.491 18 -9.1 3.116 5.632 19 -9.0 3.189 5.475 20 -8.9 10.262 17.591 Writing output ... done.