################################################################### # 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: -52495984 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.5 0.000 0.000 2 -8.5 3.095 7.296 3 -8.5 3.728 8.458 4 -8.2 2.473 4.760 5 -8.1 2.273 3.661 6 -8.1 2.292 5.121 7 -8.0 2.566 6.331 8 -8.0 3.736 15.881 9 -7.9 1.889 3.160 10 -7.8 2.603 6.151 11 -7.7 2.452 15.817 12 -7.7 3.261 16.347 13 -7.6 2.809 5.996 14 -7.6 7.883 13.451 15 -7.6 2.318 16.056 16 -7.4 2.756 6.206 17 -7.3 3.048 16.811 18 -7.3 8.432 15.561 19 -7.3 7.587 15.940 20 -7.2 8.525 20.015 Writing output ... done.