################################################################### # 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: 387360042 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 2 -7.5 3.168 8.585 3 -7.2 2.537 6.643 4 -6.8 3.734 7.357 5 -6.7 2.650 9.682 6 -6.7 5.164 12.056 7 -6.6 2.586 6.988 8 -6.6 4.151 10.587 9 -6.6 3.869 10.547 10 -6.6 2.577 9.984 11 -6.5 2.460 8.392 12 -6.5 2.582 4.974 13 -6.4 2.590 8.868 14 -6.4 3.339 9.999 15 -6.4 3.007 5.753 16 -6.4 3.015 6.838 17 -6.4 3.263 7.163 18 -6.4 2.478 5.077 19 -6.2 3.274 7.422 20 -6.2 3.445 10.027 Writing output ... done.