################################################################### # 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: 1030595837 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.2 0.000 0.000 2 -6.5 2.653 6.796 3 -6.3 2.484 5.419 4 -6.3 2.617 6.092 5 -6.3 2.158 5.062 6 -6.3 2.188 6.223 7 -6.2 2.300 7.785 8 -6.1 2.496 7.192 9 -6.1 2.235 7.546 10 -6.1 2.559 8.622 11 -6.1 2.452 6.785 12 -6.1 2.554 8.885 13 -6.1 2.636 8.077 14 -6.0 2.538 6.594 15 -6.0 2.495 5.359 16 -6.0 2.524 6.615 17 -5.9 3.072 6.078 18 -5.9 2.150 5.350 19 -5.9 2.420 6.657 20 -5.8 3.135 6.847 Writing output ... done.