################################################################### # 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: 447152652 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.4 0.000 0.000 2 -9.3 8.696 16.507 3 -8.8 2.612 16.683 4 -8.6 2.342 4.304 5 -8.5 1.903 4.052 6 -8.5 2.131 3.696 7 -8.4 3.210 15.336 8 -8.3 2.005 4.368 9 -8.2 9.159 17.964 10 -8.2 6.311 18.675 11 -8.1 3.643 16.445 12 -8.1 2.615 4.463 13 -8.0 9.818 18.358 14 -8.0 3.041 6.365 15 -7.9 6.770 13.827 16 -7.8 12.578 17.740 17 -7.8 6.233 12.463 18 -7.7 10.424 19.139 19 -7.7 2.115 4.051 20 -7.7 2.454 5.686 Writing output ... done.