################################################################### # 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: -1488716712 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 -6.6 2.242 9.627 3 -6.6 2.619 6.438 4 -6.6 2.462 6.251 5 -6.5 2.412 6.561 6 -6.5 3.136 7.637 7 -6.4 2.427 8.564 8 -6.4 2.325 8.575 9 -6.3 2.209 5.309 10 -6.2 2.655 8.424 11 -6.1 2.393 8.149 12 -6.1 2.207 5.673 13 -6.1 2.361 7.798 14 -6.1 2.692 7.016 15 -6.1 2.421 5.491 16 -6.0 3.050 7.967 17 -6.0 2.350 8.957 18 -6.0 2.332 6.706 19 -6.0 2.130 5.677 20 -5.9 2.645 7.039 Writing output ... done.