################################################################### # 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: -883844535 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.3 0.000 0.000 2 -7.3 4.158 7.107 3 -7.3 2.997 14.557 4 -7.3 1.769 2.132 5 -7.3 4.622 7.305 6 -7.2 1.953 3.102 7 -7.2 3.207 5.589 8 -7.1 1.987 2.682 9 -7.1 6.020 13.988 10 -7.1 18.901 23.456 11 -7.0 3.533 15.036 12 -7.0 3.451 14.722 13 -7.0 3.330 14.727 14 -6.9 19.246 24.899 15 -6.9 4.591 7.641 16 -6.9 19.385 23.838 17 -6.8 19.617 24.361 18 -6.7 27.780 33.605 19 -6.7 3.101 5.434 Writing output ... done.