################################################################### # 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: 606456014 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 -6.0 25.943 35.951 3 -6.0 21.246 26.595 4 -6.0 22.955 30.184 5 -5.9 22.187 28.884 6 -5.9 23.860 31.809 7 -5.9 4.717 9.204 8 -5.9 23.134 28.711 9 -5.8 21.246 27.760 10 -5.7 4.153 7.110 11 -5.7 18.569 25.251 12 -5.7 18.826 25.294 13 -5.7 3.811 7.235 14 -5.7 24.718 32.143 15 -5.6 19.419 25.896 16 -5.6 25.297 35.620 17 -5.6 26.179 32.938 18 -5.6 25.017 35.141 19 -5.6 29.945 36.862 20 -5.5 24.183 32.475 Writing output ... done.