################################################################### # 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: 1582712889 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.6 0.000 0.000 2 -5.1 2.362 5.998 3 -5.1 22.053 27.676 4 -4.9 3.089 7.352 5 -4.8 2.429 10.135 6 -4.7 24.662 29.108 7 -4.7 2.079 4.692 8 -4.7 2.405 5.608 9 -4.6 2.682 5.640 10 -4.6 18.735 24.398 11 -4.6 3.369 6.515 12 -4.6 3.514 10.717 13 -4.6 2.900 9.498 14 -4.6 2.191 9.266 15 -4.6 28.867 35.694 16 -4.6 29.029 35.898 17 -4.5 25.780 31.593 18 -4.4 28.496 35.370 19 -4.2 2.458 5.265 Writing output ... done.