################################################################### # 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: -1711329016 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.0 0.000 0.000 2 -5.7 21.915 29.255 3 -5.7 18.480 23.490 4 -5.6 4.054 12.962 5 -5.5 2.150 6.199 6 -5.4 21.267 29.120 7 -5.3 20.408 27.218 8 -5.2 26.416 33.812 9 -5.2 3.249 6.114 10 -5.2 3.271 12.745 11 -5.2 3.229 7.439 12 -5.1 21.644 28.274 13 -5.1 3.190 7.263 14 -5.0 20.163 27.381 15 -5.0 23.352 31.185 16 -5.0 3.124 7.773 17 -5.0 20.187 27.870 18 -5.0 4.019 9.456 19 -4.9 2.745 6.178 20 -4.9 4.580 12.001 Writing output ... done.