################################################################### # 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: 2073455100 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -4.9 0.000 0.000 2 -4.7 5.883 10.788 3 -4.7 27.768 30.888 4 -4.5 3.996 5.904 5 -4.5 3.213 7.890 6 -4.5 27.346 31.333 7 -4.5 28.194 33.868 8 -4.4 7.643 12.783 9 -4.4 6.131 11.578 10 -4.3 21.705 27.142 11 -4.2 4.392 9.837 12 -4.2 28.304 33.379 13 -4.2 5.865 11.071 14 -4.1 3.561 8.140 15 -4.1 23.815 29.206 16 -4.1 25.583 30.835 17 -4.1 26.415 30.609 18 -4.0 5.712 10.724 19 -3.9 25.451 29.625 20 -3.9 3.287 7.543 Writing output ... done.