################################################################### # 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: 413922588 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.1 0.000 0.000 2 -6.9 10.352 20.276 3 -6.6 2.265 6.406 4 -6.6 7.035 13.988 5 -6.5 8.228 17.668 6 -6.5 4.690 9.775 7 -6.4 8.089 17.000 8 -6.4 5.458 15.259 9 -6.4 8.488 14.928 10 -6.3 2.216 6.071 11 -6.3 9.172 17.308 12 -6.3 2.968 13.459 13 -6.2 5.642 13.371 14 -6.2 5.157 15.486 15 -6.1 3.399 6.911 16 -6.1 5.321 15.895 17 -6.1 4.991 10.128 18 -6.1 8.051 17.914 19 -5.9 16.421 20.048 20 -5.9 16.122 22.281 Writing output ... done.