################################################################### # 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: 426495310 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 2 -8.1 3.682 7.768 3 -8.0 3.770 12.772 4 -7.8 2.432 5.712 5 -7.8 3.235 7.798 6 -7.8 3.460 7.370 7 -7.8 3.929 7.501 8 -7.7 3.551 7.789 9 -7.5 5.015 15.653 10 -7.5 3.426 12.310 11 -7.4 4.194 14.738 12 -7.4 4.489 14.649 13 -7.3 5.521 16.291 14 -7.2 2.936 7.145 15 -7.2 3.133 10.151 16 -7.1 24.282 29.844 17 -7.1 25.117 31.133 18 -7.1 4.162 15.070 19 -7.1 3.707 13.675 20 -7.0 23.888 29.708 Writing output ... done.