################################################################### # 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: -14746648 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.1 0.000 0.000 2 -8.7 4.229 11.941 3 -8.6 3.638 5.297 4 -8.5 3.111 5.442 5 -8.3 2.677 9.945 6 -8.2 2.935 10.297 7 -8.2 3.043 10.426 8 -8.2 4.968 12.052 9 -8.1 3.766 11.069 10 -8.1 3.087 6.350 11 -8.0 3.355 9.071 12 -8.0 2.252 4.678 13 -8.0 3.359 10.198 14 -7.9 3.564 10.409 15 -7.8 3.094 10.464 16 -7.8 3.856 6.615 17 -7.8 4.813 11.854 18 -7.7 4.510 11.811 19 -7.7 3.921 7.346 20 -7.7 3.900 11.339 Writing output ... done.