################################################################### # 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: -1664459046 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.5 0.000 0.000 2 -6.3 9.197 15.213 3 -6.2 8.278 14.796 4 -6.2 5.605 13.129 5 -5.9 3.996 13.009 6 -5.9 4.129 11.538 7 -5.7 3.371 10.953 8 -5.6 4.248 12.830 9 -5.6 5.383 11.000 10 -5.6 9.932 15.528 11 -5.5 15.444 22.151 12 -5.4 6.265 10.465 13 -5.4 2.802 6.284 14 -5.4 4.805 13.560 15 -5.3 2.329 4.817 16 -5.3 5.618 13.207 17 -5.3 15.983 20.714 18 -5.2 15.447 21.473 19 -5.2 4.528 7.202 20 -5.2 6.277 13.808 Writing output ... done.