################################################################### # 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: 177015198 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -8.2 0.000 0.000 2 -8.0 2.477 15.943 3 -7.9 2.359 4.958 4 -7.9 2.307 4.154 5 -7.8 3.166 6.446 6 -7.8 2.613 16.316 7 -7.7 2.879 4.945 8 -7.7 6.674 16.529 9 -7.7 2.399 4.271 10 -7.6 3.816 8.374 11 -7.5 2.968 6.379 12 -7.5 2.277 4.713 13 -7.5 4.182 15.660 14 -7.5 7.078 18.027 15 -7.4 3.104 6.316 16 -7.4 7.352 17.325 17 -7.3 7.378 13.831 18 -7.3 6.683 17.869 19 -7.3 2.488 6.309 20 -7.2 2.554 6.191 Writing output ... done.