################################################################### # 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: -860130268 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.7 0.000 0.000 2 -9.7 3.995 11.879 3 -9.6 4.376 12.731 4 -9.6 3.928 11.430 5 -9.6 2.772 6.576 6 -9.1 4.495 8.129 7 -9.1 3.735 5.919 8 -9.1 5.647 15.028 9 -8.9 3.100 10.850 10 -8.9 5.143 9.553 11 -8.8 3.321 14.013 12 -8.8 3.055 10.733 13 -8.8 3.168 11.872 14 -8.7 2.684 5.704 15 -8.7 3.925 7.988 16 -8.7 3.483 8.486 17 -8.7 3.042 4.658 18 -8.6 4.337 8.314 19 -8.6 4.415 13.775 20 -8.3 4.260 10.665 Writing output ... done.