################################################################### # 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: -697849216 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.6 0.000 0.000 2 -8.4 2.189 4.045 3 -8.1 2.374 9.956 4 -7.6 1.979 3.793 5 -7.5 2.735 5.367 6 -7.5 2.983 12.211 7 -7.4 2.556 10.746 8 -7.4 2.180 3.607 9 -7.3 2.046 3.289 10 -7.2 18.155 26.566 11 -7.2 3.075 7.005 12 -7.1 21.294 29.149 13 -7.0 3.645 11.985 14 -7.0 2.801 8.812 15 -7.0 2.699 5.162 16 -7.0 19.706 25.905 17 -6.9 3.055 5.583 18 -6.9 2.698 4.350 19 -6.8 5.050 10.506 20 -6.8 20.565 25.726 Writing output ... done.