################################################################### # 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: -389824601 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -9.4 0.000 0.000 2 -9.4 2.565 5.370 3 -9.4 2.708 6.489 4 -9.2 2.488 11.325 5 -9.2 2.529 6.080 6 -9.2 3.134 6.090 7 -9.1 2.410 3.943 8 -9.1 3.350 6.197 9 -9.1 2.341 11.471 10 -9.1 3.517 11.797 11 -9.0 2.836 4.840 12 -9.0 3.105 6.664 13 -9.0 2.678 4.476 14 -9.0 3.798 13.732 15 -8.9 2.745 4.269 16 -8.8 3.325 6.962 17 -8.8 3.447 13.617 18 -8.8 3.294 6.414 19 -8.8 2.396 11.890 20 -8.7 2.758 12.245 Writing output ... done.