################################################################### # 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: -117329923 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.4 0.000 0.000 2 -8.2 7.151 13.056 3 -7.9 2.727 7.362 4 -7.8 8.743 14.925 5 -7.8 6.815 15.835 6 -7.7 2.673 12.568 7 -7.6 3.429 7.426 8 -7.6 2.172 5.376 9 -7.6 4.434 9.275 10 -7.6 7.708 13.499 11 -7.5 3.839 7.769 12 -7.5 3.174 7.135 13 -7.5 8.371 14.261 14 -7.4 3.206 7.213 15 -7.4 5.399 15.281 16 -7.4 3.678 7.166 17 -7.4 6.285 16.422 18 -7.3 2.888 6.832 19 -7.2 2.444 5.950 20 -7.1 9.780 16.932 Writing output ... done.