################################################################### # 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: -159410120 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.9 0.000 0.000 2 -5.4 3.324 8.762 3 -5.3 2.359 5.315 4 -5.3 22.340 30.691 5 -5.2 4.076 9.263 6 -5.1 2.794 10.435 7 -5.1 23.170 29.719 8 -5.0 3.657 8.654 9 -5.0 2.720 9.993 10 -5.0 23.250 26.909 11 -5.0 3.167 10.464 12 -5.0 3.870 8.454 13 -5.0 3.062 9.286 14 -4.9 5.209 10.592 15 -4.9 3.074 8.497 16 -4.9 2.454 10.014 17 -4.9 3.250 10.171 18 -4.7 17.895 25.521 19 -4.7 3.031 8.663 20 -4.6 2.654 7.623 Writing output ... done.