################################################################### # 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: -233505216 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 -8.0 3.462 8.666 3 -7.8 21.160 30.817 4 -7.8 2.931 11.489 5 -7.7 2.467 11.351 6 -7.7 2.953 7.977 7 -7.6 6.248 10.740 8 -7.5 5.956 10.531 9 -7.5 2.837 11.248 10 -7.4 4.125 9.161 11 -7.4 7.342 11.535 12 -7.4 2.640 7.991 13 -7.4 3.180 8.434 14 -7.4 4.249 10.242 15 -7.4 5.183 11.119 16 -7.2 4.530 10.869 17 -7.2 2.700 12.119 18 -7.2 3.729 12.238 19 -7.1 3.040 7.822 20 -6.9 22.269 28.002 Writing output ... done.