################################################################### # 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: -2144903520 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.2 0.000 0.000 2 -6.1 2.272 6.131 3 -6.1 2.378 7.550 4 -6.0 2.511 9.591 5 -6.0 2.516 9.054 6 -5.9 3.160 6.793 7 -5.8 2.473 6.606 8 -5.8 2.301 7.013 9 -5.8 2.355 6.203 10 -5.8 2.309 8.319 11 -5.8 2.528 6.584 12 -5.8 2.412 8.364 13 -5.8 2.447 6.343 14 -5.8 2.995 9.291 15 -5.7 4.488 11.555 16 -5.7 2.408 7.270 17 -5.7 2.422 6.541 18 -5.5 2.352 6.749 19 -5.5 2.399 8.090 20 -5.4 2.908 7.921 Writing output ... done.