################################################################### # 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: 595101125 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 2 -8.3 2.324 3.608 3 -8.3 3.456 6.250 4 -8.1 2.864 11.233 5 -7.8 3.610 11.430 6 -7.7 2.553 6.141 7 -7.7 3.166 11.021 8 -7.6 3.340 11.562 9 -7.6 3.002 11.228 10 -7.4 2.793 6.156 11 -7.4 21.182 28.091 12 -7.4 3.370 7.740 13 -7.4 3.895 7.863 14 -7.3 20.834 27.366 15 -7.3 2.903 6.340 16 -7.3 5.010 12.478 17 -7.2 3.320 12.877 18 -7.2 4.153 12.908 19 -7.1 4.706 8.440 20 -7.1 4.609 12.337 Writing output ... done.