################################################################### # 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: -1828343930 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 2 -7.9 2.559 5.351 3 -7.7 3.261 11.271 4 -7.4 3.895 7.656 5 -7.4 2.654 4.719 6 -7.3 3.202 7.673 7 -7.3 3.007 5.875 8 -7.3 22.192 25.295 9 -7.2 23.493 27.166 10 -7.2 23.134 27.831 11 -7.2 3.409 6.910 12 -7.2 3.085 11.473 13 -7.1 2.367 6.171 14 -7.0 2.745 8.638 15 -7.0 4.279 7.823 16 -6.9 3.158 11.793 17 -6.9 7.339 13.476 18 -6.9 2.382 4.682 19 -6.6 21.716 27.011 Writing output ... done.