################################################################### # 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: -2082994634 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.4 0.000 0.000 2 -6.9 14.132 23.993 3 -6.9 4.612 10.216 4 -6.8 3.236 14.697 5 -6.7 4.452 8.218 6 -6.7 19.363 25.143 7 -6.7 5.083 9.077 8 -6.7 2.966 14.456 9 -6.6 16.974 25.597 10 -6.6 4.187 13.418 11 -6.6 18.813 25.497 12 -6.6 4.309 14.127 13 -6.5 4.049 13.203 14 -6.5 7.327 18.502 15 -6.5 3.105 14.665 16 -6.5 2.450 15.166 17 -6.5 18.238 23.862 18 -6.4 20.754 28.143 19 -6.3 4.146 11.202 20 -6.3 27.629 31.307 Writing output ... done.