################################################################### # 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: -1703023899 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.5 0.000 0.000 2 -7.4 3.766 7.643 3 -7.0 12.615 19.134 4 -6.8 3.342 6.801 5 -6.8 12.485 21.703 6 -6.8 5.737 9.374 7 -6.8 4.988 11.549 8 -6.8 19.463 25.596 9 -6.7 3.578 6.631 10 -6.7 7.130 12.257 11 -6.7 12.633 23.045 12 -6.7 19.496 27.190 13 -6.6 7.996 12.927 14 -6.6 18.648 26.578 15 -6.5 4.467 11.211 16 -6.5 6.611 17.079 17 -6.5 4.270 10.264 18 -6.5 25.024 31.269 19 -6.4 18.006 28.497 20 -6.3 6.903 15.410 Writing output ... done.