################################################################### # 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: -763477498 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.5 0.000 0.000 2 -6.4 2.609 10.381 3 -6.4 3.566 8.080 4 -6.3 5.998 11.961 5 -6.3 4.168 13.261 6 -6.3 7.040 13.236 7 -6.2 4.009 10.039 8 -6.1 5.015 11.550 9 -6.1 18.948 24.264 10 -6.1 5.518 12.663 11 -6.0 18.248 25.083 12 -6.0 27.928 32.676 13 -6.0 2.783 5.987 14 -6.0 18.651 24.584 15 -5.9 18.489 22.086 16 -5.9 18.725 24.393 17 -5.9 26.035 31.892 18 -5.8 2.051 3.928 19 -5.8 19.131 25.035 20 -5.6 18.186 22.998 Writing output ... done.