################################################################### # 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: -449201728 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 2 -7.8 3.053 13.115 3 -7.6 2.494 5.400 4 -7.5 3.598 7.359 5 -7.5 2.959 12.555 6 -7.4 2.601 12.878 7 -7.4 3.067 5.060 8 -7.3 3.133 5.796 9 -7.3 3.386 7.951 10 -7.2 2.982 6.835 11 -7.2 5.240 9.472 12 -7.2 3.016 12.240 13 -7.1 5.580 10.297 14 -7.1 3.362 13.183 15 -7.1 3.254 7.943 16 -7.1 2.465 12.277 17 -7.0 2.994 11.725 18 -7.0 2.961 6.540 19 -6.8 5.111 9.971 20 -6.7 5.948 12.508 Writing output ... done.