################################################################### # 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: -530203924 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.2 0.000 0.000 2 -9.2 2.317 10.714 3 -9.0 3.660 6.642 4 -9.0 4.292 11.664 5 -8.7 3.243 5.791 6 -8.5 3.662 11.398 7 -8.5 2.791 5.320 8 -8.5 3.055 11.571 9 -8.4 1.924 2.657 10 -8.4 4.843 12.406 11 -8.4 3.936 7.946 12 -8.3 2.660 11.259 13 -8.2 4.571 12.563 14 -8.1 5.620 14.149 15 -8.1 3.772 7.702 16 -8.1 3.143 6.103 17 -8.0 2.161 4.632 18 -8.0 2.629 5.830 19 -7.9 5.715 8.409 20 -7.5 5.663 11.074 Writing output ... done.