################################################################### # 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: -125102328 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.7 0.000 0.000 2 -5.6 3.251 11.495 3 -5.5 17.497 21.638 4 -5.5 3.985 8.336 5 -5.4 3.132 7.876 6 -5.4 18.082 23.827 7 -5.4 6.918 13.011 8 -5.2 5.268 13.784 9 -5.2 4.476 14.404 10 -5.2 12.342 19.764 11 -5.2 6.203 10.250 12 -5.2 5.729 9.922 13 -5.1 4.823 9.366 14 -5.1 17.820 21.689 15 -5.1 4.509 12.179 16 -5.1 17.944 22.151 17 -5.0 18.024 23.833 18 -5.0 9.215 16.144 19 -4.9 18.453 22.586 20 -4.8 19.939 25.030 Writing output ... done.