################################################################### # 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: -95318512 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.9 0.000 0.000 2 -6.6 3.248 6.232 3 -6.5 21.151 29.489 4 -6.5 3.336 11.203 5 -6.3 16.987 25.076 6 -6.3 2.671 13.343 7 -6.3 20.337 25.708 8 -6.1 15.823 25.154 9 -6.0 2.854 5.902 10 -6.0 24.037 31.116 11 -6.0 19.857 26.938 12 -6.0 18.529 23.529 13 -5.9 3.005 6.282 14 -5.9 24.657 32.053 15 -5.9 3.658 6.333 16 -5.8 25.697 32.622 17 -5.7 3.219 7.386 18 -5.6 17.661 21.352 19 -5.5 2.632 6.250 20 -5.5 3.176 7.356 Writing output ... done.