################################################################### # 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: -2894091 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.7 0.000 0.000 2 -5.6 18.741 26.986 3 -5.3 3.008 7.513 4 -5.2 23.610 30.090 5 -5.2 3.043 8.950 6 -5.2 3.910 7.800 7 -5.1 2.961 10.517 8 -5.1 17.467 20.420 9 -5.1 22.858 30.009 10 -5.1 22.990 29.307 11 -5.0 3.489 8.616 12 -5.0 2.518 4.223 13 -5.0 2.716 7.082 14 -5.0 3.081 8.605 15 -5.0 19.466 26.664 16 -5.0 2.517 12.179 17 -4.9 3.172 13.345 18 -4.8 3.409 7.618 19 -4.8 4.519 11.199 20 -4.8 3.491 11.352 Writing output ... done.