################################################################### # 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: 1970657762 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.3 0.000 0.000 2 -8.3 25.537 29.986 3 -8.2 17.361 24.557 4 -8.1 2.561 4.379 5 -8.1 23.501 29.691 6 -8.1 25.743 30.991 7 -8.0 3.215 16.238 8 -7.9 24.431 32.300 9 -7.8 15.758 25.046 10 -7.8 25.565 29.999 11 -7.8 29.211 35.127 12 -7.7 27.068 33.844 13 -7.7 5.121 15.465 14 -7.7 24.587 31.312 15 -7.7 7.484 13.471 16 -7.6 28.672 34.387 17 -7.6 22.933 28.927 18 -7.6 7.760 14.303 19 -7.6 5.816 11.566 20 -7.5 17.990 28.786 Writing output ... done.