################################################################### # 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: -1637402791 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.7 0.000 0.000 2 -5.7 19.458 23.624 3 -5.6 2.907 6.633 4 -5.6 2.969 6.191 5 -5.5 25.356 31.064 6 -5.5 3.803 10.369 7 -5.4 23.314 28.903 8 -5.4 2.537 5.017 9 -5.4 3.534 7.002 10 -5.4 3.017 11.640 11 -5.3 3.535 11.293 12 -5.3 3.572 7.920 13 -5.3 2.739 11.126 14 -5.3 4.715 8.891 15 -5.3 20.081 27.989 16 -5.2 2.723 5.701 17 -5.2 1.994 3.526 18 -5.2 3.081 11.579 19 -5.1 2.641 11.706 20 -5.0 3.423 10.083 Writing output ... done.