################################################################### # 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: 1127836558 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.8 0.000 0.000 2 -6.4 19.449 22.102 3 -6.4 3.485 7.428 4 -6.3 2.790 6.444 5 -6.3 4.946 11.870 6 -6.3 3.705 10.330 7 -6.3 2.628 10.784 8 -6.2 2.600 7.963 9 -6.1 5.138 10.937 10 -6.1 23.548 31.403 11 -6.1 5.720 12.355 12 -6.1 18.510 23.670 13 -6.0 18.497 25.227 14 -6.0 5.415 11.802 15 -5.9 4.749 10.514 16 -5.9 3.943 11.196 17 -5.9 2.910 10.506 18 -5.9 20.022 24.712 19 -5.8 17.964 21.361 20 -5.8 16.029 22.547 Writing output ... done.