################################################################### # 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: 2093373440 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 2 -7.1 2.983 14.001 3 -6.8 3.640 7.365 4 -6.8 20.121 26.842 5 -6.8 7.124 12.929 6 -6.8 22.029 27.413 7 -6.8 21.493 27.133 8 -6.7 3.304 6.382 9 -6.7 3.791 12.216 10 -6.7 4.464 13.145 11 -6.6 3.407 6.282 12 -6.6 2.377 15.105 13 -6.5 7.311 12.460 14 -6.5 3.019 15.437 15 -6.5 21.581 26.523 16 -6.5 22.565 28.419 17 -6.5 22.335 28.096 18 -6.4 19.461 24.400 19 -6.4 21.810 26.000 20 -6.4 3.373 6.277 Writing output ... done.