################################################################### # 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: 1975476480 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.5 0.000 0.000 2 -6.3 2.640 10.415 3 -6.2 18.595 23.083 4 -5.9 3.770 12.753 5 -5.8 3.213 11.000 6 -5.7 27.410 32.707 7 -5.7 3.488 8.213 8 -5.7 5.616 10.700 9 -5.6 6.229 14.930 10 -5.6 8.747 15.589 11 -5.6 17.070 21.595 12 -5.6 2.681 9.521 13 -5.6 10.030 16.367 14 -5.6 3.077 7.657 15 -5.5 14.502 20.377 16 -5.5 7.861 14.681 17 -5.5 4.979 8.023 18 -5.5 2.689 8.679 19 -5.4 5.932 9.991 20 -5.4 24.275 29.444 Writing output ... done.