################################################################### # 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: 1658936372 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.0 0.000 0.000 2 -8.6 19.988 25.827 3 -8.6 19.467 23.318 4 -8.5 21.147 25.861 5 -8.3 5.934 14.533 6 -8.2 18.944 24.085 7 -8.2 2.693 4.161 8 -8.1 20.170 23.557 9 -8.1 19.760 26.785 10 -8.1 3.979 15.373 11 -8.1 20.582 26.672 12 -7.9 5.380 10.049 13 -7.9 18.401 24.340 14 -7.9 2.673 4.518 15 -7.8 19.473 26.984 16 -7.8 5.560 16.086 17 -7.8 19.868 24.235 18 -7.8 4.429 14.789 19 -7.8 20.640 23.681 20 -7.6 24.091 31.644 Writing output ... done.