################################################################### # 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: -1185726484 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.7 0.000 0.000 2 -6.5 8.546 17.001 3 -6.5 16.683 22.720 4 -6.4 13.447 18.295 5 -6.2 2.107 3.582 6 -6.1 3.037 10.516 7 -6.1 22.968 29.853 8 -6.0 18.494 24.846 9 -5.9 19.889 25.898 10 -5.9 7.216 15.438 11 -5.8 27.238 31.626 12 -5.8 7.949 15.545 13 -5.8 19.362 25.423 14 -5.8 21.573 28.982 15 -5.7 16.208 24.266 16 -5.7 17.156 25.197 17 -5.7 20.037 24.918 18 -5.7 19.064 25.751 19 -5.6 27.454 31.956 20 -5.5 20.614 27.160 Writing output ... done.