################################################################### # 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: 598959964 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.2 0.000 0.000 2 -6.0 2.623 5.129 3 -5.9 24.961 33.000 4 -5.8 21.823 31.124 5 -5.8 21.558 25.759 6 -5.7 23.719 36.853 7 -5.7 20.592 32.433 8 -5.6 4.190 8.962 9 -5.6 21.858 27.603 10 -5.6 21.408 29.676 11 -5.6 5.292 8.989 12 -5.6 2.432 4.175 13 -5.6 5.046 15.076 14 -5.4 23.265 30.270 15 -5.4 21.857 32.141 16 -5.3 26.589 34.515 17 -5.3 20.019 24.982 18 -5.2 3.122 5.972 19 -5.2 23.831 30.756 20 -5.2 22.824 29.359 Writing output ... done.