################################################################### # 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: 1085179119 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.8 0.000 0.000 2 -7.6 2.905 5.423 3 -7.2 3.248 10.587 4 -7.1 3.365 12.981 5 -7.0 4.276 9.171 6 -7.0 2.665 6.914 7 -7.0 3.219 6.222 8 -6.9 3.197 12.544 9 -6.8 5.253 9.587 10 -6.8 19.744 24.657 11 -6.8 22.385 26.011 12 -6.7 2.525 5.775 13 -6.7 4.062 7.923 14 -6.7 3.996 13.686 15 -6.7 2.852 7.211 16 -6.6 20.356 24.883 17 -6.6 2.814 12.602 18 -6.6 25.107 30.402 19 -6.5 22.724 26.475 20 -6.5 3.100 6.871 Writing output ... done.