################################################################### # 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: -995538392 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 -8.2 2.609 6.755 3 -8.1 2.826 11.789 4 -8.1 2.489 11.127 5 -8.0 2.813 6.789 6 -7.9 4.410 8.106 7 -7.8 2.860 7.018 8 -7.8 4.166 10.492 9 -7.7 3.196 6.004 10 -7.7 2.295 6.308 11 -7.7 2.528 10.490 12 -7.6 2.275 4.712 13 -7.6 4.276 13.439 14 -7.6 3.656 8.174 15 -7.5 3.377 7.262 16 -7.5 2.746 11.003 17 -7.4 2.428 6.989 18 -7.4 3.025 12.556 19 -7.4 3.369 9.847 20 -7.2 3.134 9.250 Writing output ... done.