################################################################### # 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: 1337652772 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.9 0.000 0.000 2 -5.5 25.333 30.882 3 -5.4 4.518 8.527 4 -5.4 30.089 35.546 5 -5.4 21.065 27.902 6 -5.3 19.697 26.888 7 -5.3 5.558 9.337 8 -5.3 3.270 11.301 9 -5.2 23.434 30.582 10 -5.1 2.976 8.546 11 -5.1 3.183 10.859 12 -5.1 27.303 32.660 13 -5.0 2.779 7.678 14 -5.0 3.160 10.002 15 -5.0 28.865 34.663 16 -5.0 3.742 11.617 17 -4.9 24.593 32.920 18 -4.8 3.271 7.933 19 -4.8 22.350 28.864 20 -4.8 3.703 8.131 Writing output ... done.