################################################################### # 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: 1292729872 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.6 0.000 0.000 2 -6.4 21.146 26.866 3 -6.3 7.566 12.626 4 -6.2 3.192 7.084 5 -6.1 12.989 17.960 6 -6.1 14.572 20.076 7 -6.1 8.963 15.951 8 -6.0 3.692 6.866 9 -6.0 18.519 24.205 10 -5.9 13.315 18.913 11 -5.9 18.358 24.624 12 -5.9 10.402 15.622 13 -5.9 7.567 12.634 14 -5.8 7.700 12.314 15 -5.8 19.868 27.534 16 -5.7 20.847 27.043 17 -5.7 12.958 19.448 18 -5.7 19.663 26.632 19 -5.6 21.415 27.262 20 -5.6 17.573 23.569 Writing output ... done.