################################################################### # 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: -1328991055 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.1 0.000 0.000 2 -6.1 2.548 11.395 3 -6.0 3.010 6.144 4 -6.0 2.191 2.980 5 -5.9 3.909 8.812 6 -5.8 18.486 26.290 7 -5.7 2.566 6.023 8 -5.7 18.287 25.066 9 -5.7 17.681 25.397 10 -5.6 17.873 25.833 11 -5.6 19.768 29.068 12 -5.6 3.103 11.178 13 -5.6 19.454 27.848 14 -5.6 2.863 10.536 15 -5.5 2.554 11.973 16 -5.5 24.832 32.447 17 -5.4 2.748 11.909 18 -5.4 3.163 6.656 19 -5.2 2.837 11.882 Writing output ... done.