################################################################### # 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: 129908946 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.2 0.000 0.000 2 -6.1 21.764 25.414 3 -5.8 23.606 28.605 4 -5.7 18.203 22.692 5 -5.7 1.933 2.872 6 -5.7 3.321 10.051 7 -5.7 3.171 6.074 8 -5.7 18.387 23.719 9 -5.7 21.055 26.331 10 -5.6 27.327 31.948 11 -5.6 3.617 8.101 12 -5.6 19.900 24.476 13 -5.5 26.711 30.815 14 -5.5 30.732 34.716 15 -5.5 12.764 18.937 16 -5.5 2.894 8.929 17 -5.4 3.195 7.689 18 -5.4 27.420 31.602 19 -5.4 2.294 3.954 20 -5.4 20.499 25.091 Writing output ... done.