################################################################### # 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: -1683328047 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.0 0.000 0.000 2 -6.8 26.624 31.121 3 -6.6 29.752 35.715 4 -6.6 28.266 35.244 5 -6.6 25.485 29.637 6 -6.6 26.456 31.379 7 -6.5 4.976 10.734 8 -6.5 2.894 6.210 9 -6.5 29.029 33.439 10 -6.5 26.540 32.732 11 -6.5 25.084 30.813 12 -6.5 29.791 33.917 13 -6.3 3.367 8.070 14 -6.3 24.683 32.015 15 -6.3 3.786 7.762 16 -6.3 5.117 11.704 17 -6.3 29.572 35.221 18 -6.3 28.670 34.803 19 -6.2 25.085 31.791 20 -6.1 26.080 32.324 Writing output ... done.