################################################################### # 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: -1976955308 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 -7.0 4.320 11.780 3 -6.8 3.959 7.706 4 -6.7 19.173 25.352 5 -6.5 3.337 10.062 6 -6.5 4.042 10.370 7 -6.4 6.041 13.889 8 -6.3 9.012 15.938 9 -6.3 5.619 12.653 10 -6.3 3.535 7.549 11 -6.3 2.954 10.441 12 -6.3 3.491 11.143 13 -6.3 20.570 25.823 14 -6.2 2.986 6.027 15 -6.2 4.087 11.648 16 -6.1 20.565 26.278 17 -6.1 2.931 4.680 18 -6.1 3.374 7.017 19 -6.1 3.128 10.583 20 -6.0 5.469 11.732 Writing output ... done.