################################################################### # 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: -919717160 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.5 0.000 0.000 2 -6.4 15.715 19.958 3 -6.4 16.768 21.020 4 -6.3 19.097 23.992 5 -6.3 3.590 8.596 6 -6.3 5.086 12.216 7 -6.3 29.969 35.615 8 -6.3 16.133 22.102 9 -6.3 19.869 24.305 10 -6.2 3.054 10.873 11 -6.2 19.623 23.796 12 -6.2 16.534 21.565 13 -6.2 6.759 12.948 14 -6.2 4.555 8.354 15 -6.1 2.677 10.500 16 -6.1 19.186 24.330 17 -6.1 21.298 25.962 18 -6.1 19.960 24.169 19 -6.1 21.203 25.146 20 -6.0 29.944 35.226 Writing output ... done.