################################################################### # 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: -1272972584 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 -8.2 6.344 14.452 3 -8.1 5.000 15.437 4 -8.0 5.628 19.779 5 -8.0 5.920 19.021 6 -8.0 4.300 8.080 7 -7.9 4.716 8.913 8 -7.9 5.914 20.440 9 -7.8 9.069 16.836 10 -7.8 6.580 19.886 11 -7.8 5.689 10.227 12 -7.7 6.060 20.550 13 -7.6 2.654 5.884 14 -7.6 6.991 14.966 15 -7.6 4.989 9.830 16 -7.5 4.555 8.501 17 -7.5 3.100 6.322 18 -7.5 5.706 18.695 19 -7.5 5.268 8.633 20 -7.5 7.134 20.114 Writing output ... done.