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No results found for ligand #40

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heqing-chriscao opened this issue Aug 1, 2024 · 0 comments
Open

No results found for ligand #40

heqing-chriscao opened this issue Aug 1, 2024 · 0 comments

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@heqing-chriscao
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Hello,

I have successfully complied Vina GPU and run the docking for the given test receptor and ligand, but when I run the docking for the receptor and ligand that I am interested in, Vina GPU says there is no results found for ligand. Here are the relevant files for the docking.
2b6g_config.txt
2b6g_Protein_Model_1H.pdbqt.txt
2b6g_aptamer_Model_1H.pdbqt.txt

The command lines are below. The first result is the docking of my receptor and the given test ligand (the score doesn't seem correct as well), and the second void result is for my receptor and ligand.

caomq:~/Vina-GPU-2.1/Vina-GPU-2.1-main/AutoDock-Vina-GPU-2.1$ ./AutoDock-Vina-GPU-2-1 --config ./input_file_example/2b6g_config.txt
#################################################################
# If you used AutoDockVina-GPU 2.1 in your work, please cite:   #
#                                                               #
# Ding, Ji, et al. Vina-GPU 2.0: Further Accelerating AutoDock  #
# Vina and Its Derivatives with Graphics Processing Units.      #
# Journal of Chemical Information and Modeling (2023).          #
#                                                               #
# DOI https://doi.org/10.1021/acs.jcim.2c01504                  #
#                                                               #
# Shidi, Tang, Chen Ruiqi, Lin Mengru, Lin Qingde,              #
# Zhu Yanxiang, Wu Jiansheng, Hu Haifeng, and Ling Ming.        #
# Accelerating AutoDock Vina with GPUs.                         #
# Molecules 27.9 (2022): 3041.                                  #
#                                                               #
# DOI 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                                         #
#                                                               #
#################################################################

Using virtual sreening mode

Output will be in the directory ./chris_test_out
Reading input ... done.
Setting up the scoring function ... done.
Using heuristic search_depth
Analyzing the binding site ... done.
GPU Platform: NVIDIA CUDA
GPU Device: NVIDIA GeForce RTX 2080 Ti
GPU Device: NVIDIA GeForce RTX 2080 Ti
GPU Device: NVIDIA GeForce RTX 2080 Ti
GPU Device: NVIDIA GeForce RTX 2080 Ti
Using random seed: 2098709208
Perform docking|================done=================|

Refining ligand ./chris_test_out/drugbank1 results...done.
mode |   affinity | dist from best mode
     | (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
   1         -0.0      0.000      0.000
   2         -0.0     15.716     16.434
   3         -0.0     18.539     19.054
   4         -0.0      8.474      9.562
   5          0.0     17.613     18.777
   6          0.0     17.013     18.596
   7          0.0     18.388     19.597
   8          0.0     19.509     20.976
   9          0.0      5.527      7.725
Writing ligand ./chris_test_out/drugbank1 output...done.

Refining ligand ./chris_test_out/2b6g_aptamer_Model_1H results...
No results found for ligand ./chris_test_out/2b6g_aptamer_Model_1H

AutoDockVina-GPU3 total runtime = 1.032 s

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