################################################################### # 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: -1696619574 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 8.472 15.083 3 -8.1 7.275 12.574 4 -7.9 9.684 16.532 5 -7.8 8.820 13.792 6 -7.7 8.688 15.554 7 -7.7 11.250 17.889 8 -7.7 10.783 17.610 9 -7.7 7.221 12.743 10 -7.7 7.156 12.402 11 -7.5 5.221 11.935 12 -7.5 6.996 12.312 13 -7.5 10.630 17.208 14 -7.4 8.055 13.236 15 -7.4 5.575 11.152 16 -7.3 9.720 14.540 17 -7.3 5.202 12.609 18 -7.3 10.983 17.808 19 -7.3 6.210 10.591 20 -7.2 4.368 9.642 Writing output ... done.