################################################################### # 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: -1717379758 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.4 0.000 0.000 2 -9.3 9.326 17.178 3 -9.3 5.887 11.488 4 -9.2 8.297 16.386 5 -9.2 8.485 17.831 6 -9.1 8.846 18.904 7 -9.1 10.153 16.549 8 -9.1 7.803 15.913 9 -9.0 7.485 15.279 10 -8.9 8.675 16.686 11 -8.9 6.768 16.099 12 -8.9 9.376 17.035 13 -8.9 3.320 15.207 14 -8.9 3.181 6.796 15 -8.8 9.204 16.740 16 -8.8 10.452 18.308 17 -8.6 10.518 18.186 18 -8.6 8.133 18.684 19 -8.5 7.493 15.514 20 -8.5 8.663 17.295 Writing output ... done.