################################################################### # 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: -1060748068 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -10.5 0.000 0.000 2 -9.9 4.259 7.725 3 -9.8 3.701 7.019 4 -9.8 3.092 6.776 5 -9.6 2.959 6.130 6 -9.3 3.086 15.490 7 -9.3 3.553 13.676 8 -9.2 3.195 5.896 9 -9.1 4.216 7.769 10 -9.0 5.100 16.534 11 -9.0 3.267 16.127 12 -9.0 4.270 12.111 13 -8.8 3.218 6.276 14 -8.8 20.954 26.580 15 -8.7 3.853 7.217 16 -8.6 4.502 13.577 17 -8.6 3.492 15.816 18 -8.5 1.744 3.340 19 -8.4 3.218 15.798 Writing output ... done.