################################################################### # 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: -1386367463 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.1 0.000 0.000 2 -8.3 3.471 11.858 3 -8.3 3.025 15.024 4 -8.3 4.216 12.403 5 -8.2 4.233 9.046 6 -8.1 3.550 9.776 7 -8.0 2.925 12.565 8 -7.8 3.263 12.259 9 -7.7 4.435 13.176 10 -7.7 3.533 8.112 11 -7.7 3.599 9.855 12 -7.6 3.601 11.177 13 -7.5 3.935 12.516 14 -7.5 3.573 13.623 15 -7.4 3.052 12.637 16 -7.4 2.996 7.282 17 -7.4 4.538 9.672 18 -7.4 3.514 9.483 19 -7.2 7.373 15.347 20 -7.1 4.071 9.390 Writing output ... done.