################################################################### # 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: -1973530227 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.0 0.000 0.000 2 -5.9 5.614 11.654 3 -5.8 22.957 29.150 4 -5.8 3.186 11.722 5 -5.8 3.433 10.931 6 -5.8 2.955 9.105 7 -5.6 2.573 10.020 8 -5.6 5.347 11.109 9 -5.6 21.653 25.104 10 -5.5 19.356 22.951 11 -5.5 20.785 24.020 12 -5.5 21.426 24.689 13 -5.4 2.823 4.192 14 -5.4 4.054 10.441 15 -5.4 21.633 24.999 16 -5.3 21.722 24.958 17 -5.3 23.893 27.711 18 -5.3 2.828 11.995 19 -5.2 3.741 10.031 20 -5.2 21.616 24.867 Writing output ... done.