################################################################### # 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: 188621932 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.4 0.000 0.000 2 -7.1 20.739 26.241 3 -7.0 4.128 9.956 4 -7.0 19.018 24.623 5 -7.0 3.115 11.466 6 -7.0 19.231 23.613 7 -6.9 3.201 14.001 8 -6.8 7.103 12.061 9 -6.7 18.955 22.919 10 -6.6 2.595 12.948 11 -6.6 19.092 23.625 12 -6.6 4.368 8.843 13 -6.5 5.328 9.751 14 -6.5 3.903 10.704 15 -6.5 3.641 7.943 16 -6.5 20.809 25.523 17 -6.5 18.356 23.470 18 -6.5 19.688 25.162 19 -6.5 19.165 23.149 20 -6.4 3.208 13.338 Writing output ... done.