################################################################### # 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: -987016708 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 2 -6.7 1.945 2.671 3 -6.6 3.070 12.378 4 -6.5 24.344 31.965 5 -6.4 3.432 7.223 6 -6.4 25.447 31.894 7 -6.4 3.573 5.124 8 -6.4 24.928 31.494 9 -6.4 4.567 12.395 10 -6.3 31.894 35.149 11 -6.2 4.449 11.738 12 -6.2 24.558 29.183 13 -6.2 4.210 7.964 14 -6.2 25.350 31.923 15 -6.2 3.938 9.143 16 -6.2 25.415 32.543 17 -6.0 25.704 30.794 18 -6.0 24.285 30.820 19 -5.9 4.269 13.831 20 -5.9 25.596 32.258 Writing output ... done.