################################################################### # 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: -1455518040 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.7 0.000 0.000 2 -6.4 22.751 29.029 3 -6.3 3.151 10.299 4 -6.3 3.482 8.894 5 -6.3 22.101 28.404 6 -6.3 23.962 29.258 7 -6.3 24.288 30.403 8 -6.2 25.050 29.589 9 -6.1 23.583 29.587 10 -6.1 25.040 29.874 11 -6.1 26.122 31.476 12 -6.1 26.370 32.664 13 -6.1 22.496 29.424 14 -6.1 3.584 11.112 15 -6.1 22.603 29.266 16 -6.1 4.560 8.795 17 -6.0 22.149 29.245 18 -6.0 23.848 30.200 19 -5.9 24.094 29.456 20 -5.9 33.248 36.019 Writing output ... done.