################################################################### # 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: 287438036 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.8 0.000 0.000 2 -9.6 2.034 3.543 3 -9.2 2.945 6.337 4 -9.2 2.718 5.469 5 -9.1 1.639 2.946 6 -8.9 2.347 5.066 7 -8.8 3.099 6.833 8 -8.7 2.887 6.651 9 -8.6 2.786 6.473 10 -8.6 3.180 6.236 11 -8.4 2.894 7.542 12 -8.4 5.078 15.002 13 -8.4 2.325 4.664 14 -8.3 21.738 28.554 15 -8.3 2.802 5.331 16 -8.2 3.265 7.915 17 -8.2 7.377 11.405 18 -8.2 3.335 7.182 19 -8.2 3.203 6.386 20 -8.0 2.548 6.355 Writing output ... done.