################################################################### # 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: -694349640 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 2 -7.4 4.812 12.355 3 -7.4 3.201 6.449 4 -7.3 3.129 13.549 5 -7.2 21.125 26.187 6 -7.1 3.078 9.770 7 -7.0 3.648 11.691 8 -7.0 3.488 8.767 9 -7.0 21.976 25.827 10 -6.9 5.240 11.382 11 -6.9 3.562 11.410 12 -6.8 4.872 14.848 13 -6.8 17.933 23.853 14 -6.7 4.411 10.187 15 -6.7 3.635 8.664 16 -6.6 4.625 9.311 17 -6.5 3.682 8.045 18 -6.5 22.110 27.288 19 -6.5 4.980 14.230 20 -6.3 3.789 12.811 Writing output ... done.