################################################################### # 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: 40466342 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 2 -8.4 2.603 7.319 3 -8.4 2.941 9.625 4 -8.2 2.691 6.868 5 -8.1 2.712 10.049 6 -8.1 2.436 11.532 7 -8.1 2.819 11.347 8 -8.1 2.733 10.683 9 -8.0 3.032 9.573 10 -8.0 3.384 7.368 11 -7.9 2.868 9.752 12 -7.8 2.539 10.704 13 -7.8 2.961 10.043 14 -7.8 2.992 5.411 15 -7.7 2.812 9.187 16 -7.7 3.030 9.517 17 -7.7 2.963 9.700 18 -7.7 4.377 6.851 19 -7.5 3.735 7.381 20 -7.5 3.292 9.806 Writing output ... done.