################################################################### # 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: -163248491 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.0 0.000 0.000 2 -5.9 9.698 15.726 3 -5.6 26.417 32.900 4 -5.6 2.772 10.731 5 -5.6 25.182 28.416 6 -5.5 4.308 9.753 7 -5.5 27.972 32.667 8 -5.5 5.195 9.505 9 -5.4 6.305 11.451 10 -5.4 19.737 25.709 11 -5.4 23.823 28.137 12 -5.4 23.317 28.290 13 -5.3 24.429 30.140 14 -5.3 23.576 29.357 15 -5.2 25.717 30.770 16 -5.2 3.270 6.543 17 -5.2 3.722 7.490 18 -5.2 4.317 7.586 19 -5.1 3.108 8.508 20 -5.1 25.437 31.748 Writing output ... done.