################################################################### # 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: -1098194302 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 -6.1 24.883 29.829 3 -6.1 2.576 5.136 4 -6.0 27.125 36.573 5 -5.7 20.640 26.791 6 -5.7 3.070 6.579 7 -5.7 27.637 33.206 8 -5.7 23.953 29.957 9 -5.6 29.115 33.998 10 -5.6 3.809 12.760 11 -5.6 20.095 25.951 12 -5.6 2.919 6.461 13 -5.6 3.812 11.560 14 -5.5 3.514 7.006 15 -5.5 19.735 26.003 16 -5.5 26.807 34.357 17 -5.4 19.225 25.934 18 -5.4 3.457 11.533 19 -5.3 3.687 12.011 20 -5.3 3.423 6.293 Writing output ... done.