################################################################### # 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: 1212887422 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 2 -7.3 5.808 14.653 3 -7.3 2.974 4.245 4 -7.1 2.828 4.564 5 -7.1 4.524 11.226 6 -7.0 2.155 3.136 7 -7.0 4.924 9.182 8 -6.9 14.227 19.976 9 -6.9 4.085 8.016 10 -6.9 12.443 18.994 11 -6.9 13.744 21.291 12 -6.9 3.877 12.267 13 -6.9 3.095 16.314 14 -6.9 4.692 14.561 15 -6.8 4.111 15.160 16 -6.8 20.635 25.589 17 -6.8 3.453 16.025 18 -6.7 4.413 12.270 19 -6.7 12.726 18.913 20 -6.7 3.444 7.026 Writing output ... done.