################################################################### # 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: -940426523 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.3 0.000 0.000 2 -9.0 2.865 17.662 3 -9.0 2.298 4.064 4 -9.0 3.087 7.595 5 -8.9 2.397 17.146 6 -8.9 2.680 5.821 7 -8.8 2.319 5.283 8 -8.8 2.632 17.804 9 -8.7 6.376 11.588 10 -8.7 2.507 5.114 11 -8.6 2.777 5.920 12 -8.6 6.105 17.534 13 -8.6 6.120 17.265 14 -8.5 2.787 5.236 15 -8.5 2.579 5.596 16 -8.5 2.790 4.768 17 -8.4 10.283 17.209 18 -8.4 2.314 3.071 19 -8.4 8.304 14.069 20 -8.2 8.235 17.646 Writing output ... done.