################################################################### # 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: 806537803 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.6 0.000 0.000 2 -7.1 3.430 8.188 3 -7.0 2.756 7.103 4 -7.0 3.544 8.332 5 -6.9 3.258 8.019 6 -6.9 2.743 8.896 7 -6.8 2.462 6.933 8 -6.8 3.599 8.910 9 -6.7 15.157 21.196 10 -6.7 2.744 9.122 11 -6.7 3.051 7.798 12 -6.6 3.012 8.402 13 -6.6 3.299 10.443 14 -6.6 2.744 9.274 15 -6.6 3.458 9.266 16 -6.5 2.580 8.172 17 -6.5 2.474 7.434 18 -6.4 4.055 9.125 19 -6.3 4.041 9.353 20 -6.2 4.132 9.088 Writing output ... done.