################################################################### # 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: -1209359844 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 -8.1 3.389 14.453 3 -8.1 3.660 10.871 4 -8.1 2.729 13.727 5 -8.0 3.243 14.549 6 -7.9 18.713 24.697 7 -7.8 3.151 8.632 8 -7.8 4.538 16.308 9 -7.8 15.722 21.341 10 -7.8 2.823 7.422 11 -7.8 17.458 23.791 12 -7.8 2.943 6.405 13 -7.7 18.216 23.940 14 -7.7 22.353 26.488 15 -7.7 3.938 10.266 16 -7.7 3.263 11.701 17 -7.6 4.219 11.957 18 -7.6 2.922 13.783 19 -7.6 5.731 17.139 20 -7.5 2.798 13.393 Writing output ... done.