################################################################### # 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: -1659627776 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.9 0.000 0.000 2 -8.8 3.104 6.192 3 -8.6 2.904 12.157 4 -8.5 3.921 7.088 5 -8.4 3.539 6.556 6 -8.4 2.713 4.461 7 -8.4 4.584 9.473 8 -8.3 3.314 8.257 9 -8.2 5.302 10.329 10 -8.0 3.387 7.473 11 -8.0 3.134 12.166 12 -8.0 3.096 8.700 13 -8.0 2.951 7.715 14 -7.8 2.946 5.473 15 -7.8 2.910 12.169 16 -7.7 2.639 6.622 17 -7.7 6.522 15.051 18 -7.6 3.413 11.420 19 -7.5 23.562 28.269 Writing output ... done.