################################################################### # 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: -666840916 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.1 0.000 0.000 2 -5.9 26.589 30.934 3 -5.9 21.164 25.907 4 -5.9 24.966 31.410 5 -5.8 19.878 23.702 6 -5.7 19.831 25.641 7 -5.6 18.848 24.086 8 -5.6 19.074 22.952 9 -5.5 3.940 9.599 10 -5.5 21.519 26.160 11 -5.5 14.050 18.936 12 -5.5 4.985 12.039 13 -5.5 21.875 26.213 14 -5.4 19.711 25.213 15 -5.4 21.216 25.030 16 -5.4 24.908 28.678 17 -5.4 18.939 23.036 18 -5.3 21.663 25.500 19 -5.3 9.058 13.129 20 -5.3 4.268 11.347 Writing output ... done.