################################################################### # 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: 1250647292 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.5 0.000 0.000 2 -6.5 20.690 27.589 3 -6.0 24.159 30.360 4 -6.0 28.757 35.778 5 -5.9 20.959 27.152 6 -5.8 2.287 4.617 7 -5.7 25.657 32.081 8 -5.6 2.171 3.559 9 -5.6 25.654 30.274 10 -5.6 3.657 7.554 11 -5.6 2.713 13.239 12 -5.6 20.184 27.277 13 -5.5 24.213 30.389 14 -5.5 3.264 6.526 15 -5.4 17.529 22.065 16 -5.4 21.065 26.215 17 -5.4 4.434 9.824 18 -5.3 21.466 27.464 19 -5.3 23.236 29.750 20 -5.2 4.173 8.106 Writing output ... done.