################################################################### # 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: -1498986392 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.2 0.000 0.000 2 -7.0 2.860 5.823 3 -7.0 3.577 14.207 4 -7.0 6.224 12.069 5 -7.0 2.592 10.934 6 -6.9 3.939 7.062 7 -6.8 23.588 28.162 8 -6.8 21.620 25.591 9 -6.8 7.725 13.645 10 -6.8 3.481 11.394 11 -6.8 19.038 23.682 12 -6.8 17.011 22.357 13 -6.7 3.658 6.706 14 -6.7 19.921 24.449 15 -6.6 22.763 26.988 16 -6.6 3.690 6.329 17 -6.6 3.469 14.113 18 -6.5 4.105 15.006 19 -6.5 3.908 14.351 20 -6.4 4.618 10.043 Writing output ... done.