################################################################### # 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: -532142205 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 2 -8.3 2.209 5.050 3 -8.2 2.750 4.998 4 -8.1 1.778 2.306 5 -8.1 2.556 10.308 6 -8.0 3.718 6.468 7 -7.8 2.602 5.272 8 -7.6 2.667 6.560 9 -7.6 2.219 4.137 10 -7.6 2.487 11.325 11 -7.6 3.076 5.877 12 -7.5 2.910 5.788 13 -7.4 3.456 12.594 14 -7.3 1.598 4.217 15 -7.3 3.245 8.053 16 -7.3 3.859 12.835 17 -7.3 3.191 12.373 18 -7.3 1.880 5.519 19 -7.1 4.614 13.678 Writing output ... done.