################################################################### # 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: -1581620679 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.4 0.000 0.000 2 -9.3 2.922 6.103 3 -9.3 3.775 13.121 4 -9.2 2.845 12.005 5 -9.2 5.788 14.913 6 -9.2 4.989 7.415 7 -9.2 3.993 12.709 8 -9.1 3.627 11.981 9 -9.1 4.608 8.216 10 -9.1 5.089 8.483 11 -9.1 3.618 7.369 12 -9.1 4.007 7.252 13 -9.1 4.130 12.673 14 -9.1 2.932 10.984 15 -9.0 3.886 6.602 16 -9.0 2.948 12.289 17 -8.9 4.111 6.899 18 -8.8 4.283 12.489 19 -8.8 3.394 13.844 20 -8.5 23.800 31.228 Writing output ... done.