################################################################### # 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: -1205322568 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.3 0.000 0.000 2 -6.7 3.052 9.657 3 -6.6 2.679 9.224 4 -6.6 3.167 7.252 5 -6.6 2.762 10.078 6 -6.6 9.834 14.375 7 -6.6 3.696 10.518 8 -6.6 3.303 9.575 9 -6.5 3.560 9.661 10 -6.5 3.058 8.256 11 -6.5 2.820 8.019 12 -6.5 3.041 8.718 13 -6.5 3.411 11.049 14 -6.4 3.144 7.853 15 -6.4 3.394 8.283 16 -6.3 3.519 10.262 17 -6.3 3.196 9.957 18 -6.3 2.809 9.620 19 -6.2 3.141 7.558 20 -6.2 4.207 10.364 Writing output ... done.