################################################################### # 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: 189505250 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 2 -8.1 3.096 6.267 3 -7.8 3.034 14.005 4 -7.8 3.381 8.871 5 -7.7 3.067 8.025 6 -7.7 3.168 5.776 7 -7.6 2.748 6.482 8 -7.6 2.817 12.833 9 -7.5 3.851 14.032 10 -7.5 5.026 8.312 11 -7.5 2.646 5.376 12 -7.5 4.916 7.763 13 -7.4 4.323 7.776 14 -7.4 3.162 5.834 15 -7.3 3.950 11.205 16 -7.3 3.123 6.746 17 -7.3 3.360 7.312 18 -7.2 2.904 10.557 19 -7.2 4.398 8.132 20 -6.9 4.451 9.538 Writing output ... done.