################################################################### # 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: -727135845 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.2 0.000 0.000 2 -7.1 2.730 7.939 3 -6.7 2.570 6.724 4 -6.6 2.733 8.030 5 -6.6 2.888 8.905 6 -6.5 2.563 9.579 7 -6.5 2.806 7.324 8 -6.5 2.487 4.902 9 -6.4 2.763 8.037 10 -6.4 3.143 8.786 11 -6.4 3.083 9.169 12 -6.4 2.556 7.901 13 -6.3 3.007 7.532 14 -6.2 3.672 8.980 15 -6.2 2.558 7.973 16 -6.2 2.480 7.877 17 -6.1 3.283 8.106 18 -6.1 2.856 8.647 19 -6.1 2.459 6.199 20 -6.1 3.345 8.423 Writing output ... done.