################################################################### # 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: -1747215387 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.4 0.000 0.000 2 -6.4 18.348 25.555 3 -6.2 14.638 22.237 4 -6.1 20.816 25.607 5 -6.1 17.027 24.175 6 -6.1 16.927 22.625 7 -6.0 18.693 25.690 8 -6.0 5.798 13.171 9 -5.8 18.730 23.990 10 -5.8 15.541 22.097 11 -5.8 16.532 21.775 12 -5.8 16.988 20.764 13 -5.7 15.051 21.142 14 -5.7 4.706 12.364 15 -5.7 15.721 21.186 16 -5.7 11.556 16.899 17 -5.6 2.761 10.739 18 -5.6 16.113 21.371 19 -5.5 2.912 9.694 20 -5.5 3.237 8.466 Writing output ... done.