################################################################### # 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: 1281920928 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 2 -7.5 21.437 25.279 3 -7.2 1.837 2.395 4 -6.8 20.418 24.763 5 -6.7 19.329 24.054 6 -6.7 19.822 25.279 7 -6.7 20.347 27.146 8 -6.6 19.019 24.145 9 -6.6 20.416 28.018 10 -6.6 2.942 6.374 11 -6.5 2.384 12.470 12 -6.5 19.428 25.280 13 -6.5 18.932 25.229 14 -6.4 20.289 24.749 15 -6.4 5.279 11.393 16 -6.4 20.573 23.577 17 -6.4 5.261 11.976 18 -6.4 21.691 25.788 19 -6.4 20.742 25.449 20 -6.3 2.425 5.334 Writing output ... done.