################################################################### # 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: 229779018 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -6.4 0.000 0.000 2 -6.3 3.040 6.887 3 -6.2 4.281 11.307 4 -6.1 21.921 26.534 5 -6.1 4.134 11.243 6 -6.1 2.618 6.566 7 -6.0 21.713 25.431 8 -6.0 7.104 12.478 9 -6.0 3.200 11.925 10 -6.0 7.530 11.755 11 -5.8 2.832 7.196 12 -5.8 2.700 10.946 13 -5.8 4.290 10.236 14 -5.8 22.463 26.847 15 -5.7 3.571 8.555 16 -5.7 19.993 23.985 17 -5.7 2.407 7.437 18 -5.6 2.486 6.478 19 -5.6 2.781 7.137 20 -5.5 10.213 18.562 Writing output ... done.