################################################################### # 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: -912485138 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.9 0.000 0.000 2 -7.8 10.572 16.046 3 -7.7 4.216 9.340 4 -7.7 4.123 8.309 5 -7.5 6.142 10.383 6 -7.5 6.214 13.913 7 -7.5 4.198 8.302 8 -7.4 7.605 14.209 9 -7.4 3.177 15.944 10 -7.4 7.675 14.536 11 -7.3 3.558 15.835 12 -7.3 4.245 7.894 13 -7.2 22.728 26.333 14 -7.2 5.691 11.901 15 -7.2 7.442 14.046 16 -7.1 22.810 28.263 17 -7.1 23.063 27.763 18 -7.0 8.811 14.781 19 -7.0 22.969 26.687 20 -7.0 24.207 28.687 Writing output ... done.