################################################################### # 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: 1148026616 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.1 0.000 0.000 2 -7.9 4.269 10.199 3 -7.9 12.775 24.527 4 -7.9 9.011 16.014 5 -7.8 10.347 18.297 6 -7.8 18.151 25.394 7 -7.7 10.832 18.138 8 -7.7 11.523 18.773 9 -7.7 3.952 8.160 10 -7.6 5.864 14.462 11 -7.6 10.816 16.889 12 -7.6 10.719 18.432 13 -7.6 20.374 27.092 14 -7.5 17.614 25.476 15 -7.5 11.039 20.777 16 -7.5 6.549 10.541 17 -7.5 10.996 19.425 18 -7.5 18.207 25.390 19 -7.4 15.153 23.649 20 -7.4 19.014 28.272 Writing output ... done.