################################################################### # 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: -2036309848 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.4 0.000 0.000 2 -5.2 2.143 4.749 3 -5.2 3.716 10.088 4 -5.0 30.697 34.661 5 -5.0 25.607 30.020 6 -5.0 22.489 27.414 7 -5.0 28.073 34.326 8 -4.9 2.320 6.423 9 -4.9 20.601 24.812 10 -4.9 2.320 9.943 11 -4.8 18.927 23.860 12 -4.8 28.595 33.971 13 -4.8 5.118 12.234 14 -4.8 4.308 10.761 15 -4.8 2.440 9.850 16 -4.8 14.822 19.612 17 -4.7 2.369 9.387 18 -4.7 14.762 20.762 19 -4.7 22.420 27.501 20 -4.6 27.475 32.498 Writing output ... done.