################################################################### # 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: -773461636 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 2.421 7.307 3 -6.0 3.052 7.216 4 -5.9 3.115 7.325 5 -5.8 2.713 6.744 6 -5.8 2.678 9.441 7 -5.8 3.328 7.819 8 -5.7 2.221 6.214 9 -5.7 5.362 9.074 10 -5.7 2.631 9.937 11 -5.7 2.379 6.372 12 -5.5 2.866 6.726 13 -5.5 3.181 7.227 14 -5.4 2.530 5.664 15 -5.4 2.984 8.561 16 -5.4 3.699 10.222 17 -5.4 2.159 8.866 18 -5.2 3.524 8.317 19 -5.1 2.354 6.897 20 -5.1 3.259 7.519 Writing output ... done.