################################################################### # 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: 121701285 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.2 0.000 0.000 2 -7.1 30.184 35.813 3 -7.0 25.602 30.180 4 -7.0 21.719 25.758 5 -6.9 4.810 10.442 6 -6.9 23.094 27.976 7 -6.9 22.526 25.985 8 -6.8 24.587 28.864 9 -6.8 21.869 25.441 10 -6.8 22.385 27.247 11 -6.8 23.112 31.386 12 -6.7 3.851 14.840 13 -6.7 23.271 27.189 14 -6.7 11.408 16.364 15 -6.7 2.322 3.605 16 -6.7 26.191 29.516 17 -6.7 32.860 39.478 18 -6.6 27.721 32.857 19 -6.5 3.682 11.669 20 -6.4 26.200 29.459 Writing output ... done.