################################################################### # 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: -1791788544 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.8 0.000 0.000 2 -6.2 2.529 12.444 3 -6.0 19.321 24.320 4 -6.0 2.740 11.000 5 -5.9 4.279 13.592 6 -5.9 3.225 12.002 7 -5.8 22.287 26.898 8 -5.8 5.492 15.200 9 -5.8 3.396 7.068 10 -5.8 20.523 25.194 11 -5.8 3.216 6.474 12 -5.7 19.791 24.771 13 -5.7 2.563 5.761 14 -5.7 3.996 9.252 15 -5.7 4.074 10.881 16 -5.7 2.553 10.556 17 -5.6 4.930 12.057 18 -5.5 23.181 28.456 19 -5.5 2.626 6.758 20 -5.5 2.759 10.202 Writing output ... done.