################################################################### # 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: -526968446 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 2 -8.2 2.876 9.520 3 -7.8 2.904 7.558 4 -7.7 2.944 8.911 5 -7.7 2.974 9.078 6 -7.6 2.687 7.529 7 -7.5 2.509 8.569 8 -7.4 3.604 8.132 9 -7.4 2.338 6.857 10 -7.4 2.974 7.727 11 -7.3 3.062 9.129 12 -7.3 4.006 9.589 13 -7.3 2.730 6.993 14 -7.2 3.964 8.260 15 -7.2 3.226 7.990 16 -7.2 3.622 10.186 17 -7.1 2.811 7.031 18 -7.0 3.056 7.982 19 -6.9 4.698 12.492 20 -6.9 3.708 7.346 Writing output ... done.