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Here I have described the current strategy regarding the retained diamine cores from the de-novo generated compounds since deprioritising the N-oxide series from which these cores originated.
- P…
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Hey @samsledje !
Thanks for the great work you are doing, it's really a powerful idea to apply protein-ligand similarity search for virtual screening.
According to the results of your current stat…
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Hi,
We decided to test if we get speedup for a big batch of molecules if we call the GPU asynchronously (using python asyncio by calling terminal command "concurrently"). We tested on 2080 SUPER, and…
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I was wondering weather there is a way to manually define binding box size or select hotspots for virtual screening
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I ran combind and received the following output for poses.csv
```
ID,POSE,COMBIND_RMSD,GLIDE_RMSD,BEST_RMSD
ligand_6,0,0.883745269850613,0.883745269850613,0.22876830274335147
ligand_7,0,-1.0,-1.0,…
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```
Hello
What steps will reproduce the problem?
1. Downloading tiles (for example Virtual Earth Sat) using "Operations" "Download" for a defined area
2. The tiles that were already downloaded in t…
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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…
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Work closely with our diverse team members on flows to provide DFT, and DFP methodologies for industry-leading chip designs.
- I already worked with multiple teams while doing Automative SOC bring up…
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The purpose of this issue is to document a discussion around how the virtual world in LDAR-Sim produces emissions. A number of factors motivate the need for this issue:
1. Emissions from the real w…
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hi Chao Shen,
i am creating another issue as this is different from the other one.
in your paper you mentioned that the performance varies depending on the protein. in real-world use-cases, we …