################################################################### # 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: -1700392111 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 -7.2 6.327 13.164 3 -7.1 6.095 14.894 4 -7.1 6.070 15.877 5 -7.1 21.880 26.762 6 -7.1 24.289 31.166 7 -7.1 22.770 28.515 8 -7.0 25.137 30.885 9 -7.0 24.458 28.474 10 -6.9 21.056 25.215 11 -6.8 7.277 11.838 12 -6.8 20.773 26.649 13 -6.8 10.090 13.388 14 -6.8 24.017 31.164 15 -6.8 19.912 23.853 16 -6.8 7.211 15.131 17 -6.7 6.035 11.818 18 -6.7 27.594 34.005 19 -6.6 25.873 30.831 20 -6.6 6.157 15.094 Writing output ... done.