################################################################### # 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: 578319727 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.5 0.000 0.000 2 -7.3 3.496 10.938 3 -7.3 4.092 9.127 4 -7.2 5.134 11.692 5 -7.1 4.484 10.763 6 -7.0 3.313 7.692 7 -7.0 4.337 8.682 8 -7.0 4.758 8.335 9 -7.0 4.406 9.952 10 -7.0 5.926 12.307 11 -7.0 4.612 9.776 12 -7.0 3.830 10.665 13 -7.0 5.047 10.838 14 -7.0 5.610 12.752 15 -6.9 5.201 10.279 16 -6.9 5.258 11.851 17 -6.9 4.260 12.560 18 -6.9 4.960 8.980 19 -6.9 5.327 11.431 20 -6.8 3.376 11.776 Writing output ... done.