################################################################### # 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: 2023814688 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.3 0.000 0.000 2 -7.0 2.684 8.781 3 -6.7 2.884 7.375 4 -6.7 2.310 6.507 5 -6.6 2.476 9.611 6 -6.5 3.455 9.810 7 -6.5 2.439 9.527 8 -6.4 2.745 9.791 9 -6.3 2.229 8.799 10 -6.2 8.921 16.481 11 -6.2 2.324 5.209 12 -6.1 2.863 8.433 13 -6.1 2.797 6.803 14 -6.1 2.541 9.662 15 -6.0 3.015 10.201 16 -6.0 2.420 9.209 17 -6.0 2.915 9.482 18 -6.0 3.326 8.241 19 -5.9 2.822 9.518 20 -5.8 3.293 7.768 Writing output ... done.