################################################################### # 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: 550272184 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 2 -7.5 2.549 11.314 3 -7.4 5.603 13.932 4 -7.3 6.668 11.761 5 -7.3 19.231 24.009 6 -7.3 7.349 10.951 7 -7.2 3.371 7.892 8 -7.2 4.042 9.390 9 -7.2 3.477 8.385 10 -7.1 2.055 3.904 11 -7.0 3.799 11.496 12 -6.9 21.624 27.610 13 -6.8 3.595 7.494 14 -6.8 5.143 12.596 15 -6.7 2.853 8.057 16 -6.6 20.710 26.275 17 -6.6 7.460 14.731 18 -6.6 22.138 27.904 19 -6.5 3.813 12.129 20 -6.5 22.781 27.268 Writing output ... done.