################################################################### # 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: -950419215 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.0 0.000 0.000 2 -7.9 19.012 22.379 3 -7.8 24.467 31.353 4 -7.7 5.940 16.028 5 -7.6 19.897 23.817 6 -7.5 3.248 6.283 7 -7.5 22.045 25.446 8 -7.5 5.680 15.445 9 -7.5 4.015 9.778 10 -7.5 4.706 11.863 11 -7.4 3.547 13.375 12 -7.4 4.060 9.999 13 -7.3 7.046 17.742 14 -7.3 2.562 13.871 15 -7.3 5.056 9.987 16 -7.3 3.728 15.980 17 -7.3 20.481 24.328 18 -7.3 3.712 12.179 19 -7.2 4.616 8.657 20 -7.1 20.345 25.413 Writing output ... done.