################################################################### # 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: 672959460 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.7 0.000 0.000 2 -8.4 3.851 11.881 3 -8.2 3.873 6.386 4 -8.2 2.911 7.014 5 -8.1 4.030 12.557 6 -8.1 3.439 12.063 7 -8.1 2.784 11.454 8 -8.1 2.656 5.430 9 -8.1 2.513 4.790 10 -8.0 6.379 12.054 11 -8.0 3.407 13.737 12 -7.9 3.293 11.189 13 -7.9 3.932 11.091 14 -7.9 3.473 12.710 15 -7.8 6.966 13.281 16 -7.8 4.449 12.762 17 -7.7 20.822 27.082 18 -7.7 20.662 29.898 19 -7.7 2.523 6.335 20 -7.6 3.694 10.603 Writing output ... done.