https://github.com/a-r-j/covid

Druggability analysis of SARS-CoV-2

https://github.com/a-r-j/covid

Science Score: 23.0%

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Druggability analysis of SARS-CoV-2

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  • Host: GitHub
  • Owner: a-r-j
  • Default Branch: master
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  • Size: 1.51 GB
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Created over 6 years ago · Last pushed about 6 years ago

https://github.com/a-r-j/covid/blob/master/

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# covid
Druggability analysis of SARS-CoV-2

We examine pockets on the experimentally determined and modelled proteome of SARS-CoV-2. We extend this to look for binding pockets that arise from complex formation and pockets that can be targeted to disrupt protein-protein interactions.

## Requirements

1. fPocket
Linux install:

```bash
git clone https://github.com/Discngine/fpocket.git
cd fpocket
make 
sudo make install
```

2. [EBI PISA](https://www.ccp4.ac.uk/)


## Data
1. Structures
`experimental_structures` - Experimental Structures collected from PDB

`korkin_lab/IndividualModels`
`korkin_lab/IntraViralComplexes`
`korkin_lab/ViralHumanComplexes`
Collected from Korkin Lab

`deepmind_structures` - Models produced by AlphaFold

`AlphaFold_refined` - Alphafold models refined by Feig Lab

`FeigLab` - Models produced by Feig Lab

2. Pockets

Same directory structure as above. Pockets generated by `fPocket`. Pocket scores parsed by `parse_pocket_scores.ipynb` to produce the score index files in `/pockets/`

3. Interfaces

Produced from models using EBI PISA

Owner

  • Name: Arian Jamasb
  • Login: a-r-j
  • Kind: user
  • Location: Basel
  • Company: University of Cambridge

Principal ML Scientist @PrescientDesign / Tensor Jockey / PhD @ University of Cambridge Prev: MILA, Google X, Relation Therapeutic

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