################################################################### # 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: 1136977330 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.4 0.000 0.000 2 -5.0 7.591 15.400 3 -5.0 15.560 20.809 4 -5.0 16.694 21.891 5 -5.0 10.157 17.225 6 -4.9 7.672 12.218 7 -4.8 16.841 21.799 8 -4.8 16.753 22.621 9 -4.7 2.628 9.567 10 -4.7 2.874 5.927 11 -4.7 2.625 8.948 12 -4.7 5.813 12.795 13 -4.6 14.603 20.679 14 -4.6 11.461 16.706 15 -4.6 3.410 6.780 16 -4.6 2.884 9.924 17 -4.5 10.263 14.995 18 -4.5 6.412 10.840 19 -4.5 10.693 17.696 20 -4.4 15.946 22.978 Writing output ... done.