################################################################### # 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: -727959832 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.9 0.000 0.000 2 -6.8 4.261 8.820 3 -6.7 2.485 9.033 4 -6.7 2.390 8.209 5 -6.6 2.484 6.387 6 -6.5 2.515 5.850 7 -6.4 11.198 16.492 8 -6.4 4.287 8.724 9 -6.4 2.521 8.287 10 -6.4 3.085 8.888 11 -6.4 2.145 6.931 12 -6.3 2.355 9.028 13 -6.3 2.561 8.916 14 -6.2 2.843 7.323 15 -6.2 2.382 8.862 16 -6.2 3.337 10.115 17 -6.1 2.281 6.462 18 -6.1 2.395 6.408 19 -6.1 3.154 9.170 20 -5.8 4.405 10.822 Writing output ... done.