################################################################### # 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: -492827476 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.7 0.000 0.000 2 -8.4 3.473 4.823 3 -8.4 2.872 5.488 4 -8.3 4.472 8.214 5 -8.3 4.221 9.639 6 -8.0 5.960 10.269 7 -7.9 3.918 16.879 8 -7.9 4.490 10.103 9 -7.8 4.095 16.060 10 -7.8 2.937 4.922 11 -7.8 8.004 17.003 12 -7.8 4.548 16.882 13 -7.7 5.613 10.346 14 -7.7 7.565 16.401 15 -7.6 4.405 15.066 16 -7.5 3.669 5.991 17 -7.5 6.503 14.249 18 -7.5 2.966 3.667 19 -7.4 2.873 3.821 20 -7.4 5.980 16.559 Writing output ... done.