################################################################### # 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: 1475000126 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 -5.4 3.187 9.792 3 -5.2 18.237 25.327 4 -5.2 20.183 27.802 5 -5.2 21.677 28.475 6 -5.1 22.938 29.902 7 -5.1 22.216 29.075 8 -5.0 17.528 24.767 9 -5.0 19.121 23.033 10 -5.0 20.413 25.913 11 -5.0 3.465 7.509 12 -4.9 3.972 9.844 13 -4.8 25.563 33.356 14 -4.8 22.208 29.494 15 -4.8 4.725 12.586 16 -4.8 3.675 7.957 17 -4.8 22.402 29.562 18 -4.8 5.324 11.103 19 -4.7 22.783 30.196 20 -4.7 19.068 26.624 Writing output ... done.