################################################################### # 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: -991610648 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.1 0.000 0.000 2 -5.0 3.211 10.499 3 -4.8 21.239 29.210 4 -4.7 20.215 26.768 5 -4.6 24.978 29.980 6 -4.6 4.452 8.256 7 -4.6 23.415 28.495 8 -4.6 4.719 9.627 9 -4.5 4.930 9.232 10 -4.5 2.251 3.597 11 -4.5 24.651 29.471 12 -4.5 8.028 12.338 13 -4.4 3.186 6.260 14 -4.4 15.056 22.219 15 -4.4 20.183 26.805 16 -4.4 25.658 33.205 17 -4.4 5.600 8.551 18 -4.4 27.900 32.484 19 -4.3 3.227 7.123 20 -4.3 20.017 28.669 Writing output ... done.