################################################################### # 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: 5321220 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 -7.0 2.295 9.779 3 -6.8 3.698 11.218 4 -6.7 2.216 6.422 5 -6.7 2.601 8.101 6 -6.7 2.669 7.105 7 -6.5 3.110 6.271 8 -6.4 3.116 7.036 9 -6.4 2.239 10.448 10 -6.4 2.820 10.303 11 -6.3 3.042 6.501 12 -6.3 2.536 9.884 13 -6.2 2.953 10.150 14 -6.2 2.993 8.441 15 -6.2 3.154 5.544 16 -6.2 2.482 9.803 17 -6.2 2.953 7.352 18 -6.1 3.572 6.960 19 -6.0 2.863 10.456 20 -6.0 3.264 10.299 Writing output ... done.