################################################################### # 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: -156618182 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.4 0.000 0.000 2 -6.0 18.144 24.725 3 -5.8 17.230 20.647 4 -5.8 16.464 21.764 5 -5.7 17.465 20.829 6 -5.7 21.804 27.875 7 -5.6 16.146 21.680 8 -5.6 3.568 8.678 9 -5.6 5.520 10.428 10 -5.5 15.758 19.044 11 -5.5 16.470 21.329 12 -5.5 18.737 23.381 13 -5.5 20.093 25.559 14 -5.5 18.132 21.744 15 -5.4 14.933 23.439 16 -5.4 16.810 19.862 17 -5.4 9.045 17.034 18 -5.3 21.880 26.111 19 -5.3 17.818 21.329 20 -5.2 17.435 21.677 Writing output ... done.