################################################################### # 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: -1985378420 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.3 0.000 0.000 2 -7.1 26.112 34.480 3 -7.0 26.523 31.793 4 -6.8 27.364 33.353 5 -6.8 26.170 33.749 6 -6.8 28.492 35.577 7 -6.7 3.086 11.757 8 -6.7 5.351 13.423 9 -6.7 3.048 6.972 10 -6.7 5.016 14.129 11 -6.6 27.721 34.507 12 -6.6 27.520 34.654 13 -6.6 30.972 39.031 14 -6.6 25.055 32.503 15 -6.6 29.346 34.065 16 -6.6 27.077 30.858 17 -6.6 27.325 33.905 18 -6.5 26.598 32.968 19 -6.5 3.406 14.264 20 -6.5 4.569 13.511 Writing output ... done.