################################################################### # 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: 1490415854 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.0 0.000 0.000 2 -5.9 3.041 6.866 3 -5.9 2.882 11.773 4 -5.8 19.099 26.046 5 -5.8 20.863 26.933 6 -5.8 19.668 27.088 7 -5.7 2.618 11.379 8 -5.7 19.415 26.657 9 -5.6 24.883 32.788 10 -5.5 2.834 7.132 11 -5.5 2.622 11.075 12 -5.3 4.703 14.340 13 -5.2 4.334 13.700 14 -5.2 19.540 28.426 15 -5.2 2.534 4.768 16 -5.2 19.245 23.057 17 -5.2 2.362 5.525 18 -5.1 21.520 30.158 19 -5.1 19.850 25.060 20 -5.0 3.951 12.287 Writing output ... done.