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Here is the docking setup and report:
GPU: RTX3090
CUDA Version: 11.7
Driver Version: 515.57
receptor = protein.pdbqt
gpu_batch = lig765.pdbqt
out = lig765_result.pdbqt
center_x = 87.603
cen…
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For example "within( 3, 12:A )" to select all atoms with 3 angstrom of residue number 12 in chain A. Depends on fast distance calculations (#76).
arose updated
5 years ago
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Please see attached ligands that are predicted to bind to the same allosteric pocket as the 373 fragment.
Our method can be largely broken down into two steps. A more complete description can be fo…
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[ligands_at_site_349.csv](https://github.com/opensourceantibiotics/murligase/files/8647686/ligands_at_site_349.csv)
[ligands_at_site_373.csv](https://github.com/opensourceantibiotics/murligase/files/…
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Hi,
I was wondering if I could use AutoDock Vina scoring functions to evaluate protein-peptide complexes.
I used Python-based scripts from the AutoDock Vina website just for scoring the complexes.…
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I've checked the V1 and it seems a good take. Are the models available for this V2?
Is this project in active development? If so, how could I help?
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In this project, the main key is to find the binding site of the WDR 91 protein. In order to do this, I have decided to delete the ligand from the [8SHJ](https://www.rcsb.org/structure/8SHJ) and decid…
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Hello :)
When I attempt to follow the instructions and score my complex after docking, I encounter negative results, such as XGB (in pK) with a value of -50. I would like to kindly ask about the p…
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Hello, may I ask if it's possible to ensure the interaction of certain key amino acid residues during the docking process?
In fact, we need to dock a series of analogs to further determine which c…
TVect updated
8 months ago
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Hello,
I'm encountering a CUDA Runtime Error when trying to run Uni-Dock on my system. The error message is as follows:
`Performing docking (random seed: 1521015319) ... CUDA error at /root/code…