################################################################### # 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: -91247396 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 -6.3 3.284 11.900 3 -6.2 4.184 14.092 4 -6.1 5.073 9.355 5 -6.0 2.753 6.810 6 -6.0 22.982 27.324 7 -6.0 4.088 8.112 8 -6.0 4.829 8.630 9 -5.9 3.014 12.129 10 -5.9 3.477 11.297 11 -5.9 19.663 24.764 12 -5.9 4.574 14.321 13 -5.9 2.793 10.280 14 -5.9 2.845 7.063 15 -5.9 3.015 11.845 16 -5.7 5.901 12.206 17 -5.6 23.256 28.441 18 -5.6 4.137 14.189 19 -5.6 4.027 8.996 20 -5.6 22.870 27.562 Writing output ... done.