Automated molecular binding site exploration with Moldrug algorithm (SI)
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2024
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| author | Martínez León, Alejandro Ries, Benjamin Hub, Jochen S. Magarkar, Aniket |
| author_facet | Martínez León, Alejandro Ries, Benjamin Hub, Jochen S. Magarkar, Aniket |
| contents | <h1>Supporting informaiton for the paper <em>Automated molecular binding site exploration with Moldrug algorithm</em></h1> <p>Here are uploaded all files, instructions and data to reproduce the results (including images and analysis) of the paper.</p> <h2>Installation of the environment</h2> <div> <blockquote> <div>conda create -n moldrug-paper python="3.9" ipykernel ipython ipywidgets -y</div> <div>conda activate moldrug-paper</div> <div>pip install moldrug</div> <div>pip install -r https://raw.githubusercontent.com/ale94mleon/moldrug/refs/heads/main/streamlit/requirements.txt</div> </blockquote> <br> <h2>Repo structure</h2> <ul> <li><strong>6lu7</strong>: It has both moldrug campaigns: configuration files and results.</li> <li><strong>figures-and-analysis</strong>: All the IPython-Notebooks to reproduce the images and analysis</li> <li><strong>full-data</strong>: A CSV (separated by ";") with all the data for the final population of generations 20; 45; 85; 100 (final populaiton of each stage).</li> <li><strong>mappers</strong>: JSON files with that map names internally used and moldrug IDX.</li> </ul> </div> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_14237291 |
| institution | Zenodo |
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| publishDate | 2024 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | Automated molecular binding site exploration with Moldrug algorithm (SI) Martínez León, Alejandro Ries, Benjamin Hub, Jochen S. Magarkar, Aniket Small Molecule Drug Design Cheminformatics <h1>Supporting informaiton for the paper <em>Automated molecular binding site exploration with Moldrug algorithm</em></h1> <p>Here are uploaded all files, instructions and data to reproduce the results (including images and analysis) of the paper.</p> <h2>Installation of the environment</h2> <div> <blockquote> <div>conda create -n moldrug-paper python="3.9" ipykernel ipython ipywidgets -y</div> <div>conda activate moldrug-paper</div> <div>pip install moldrug</div> <div>pip install -r https://raw.githubusercontent.com/ale94mleon/moldrug/refs/heads/main/streamlit/requirements.txt</div> </blockquote> <br> <h2>Repo structure</h2> <ul> <li><strong>6lu7</strong>: It has both moldrug campaigns: configuration files and results.</li> <li><strong>figures-and-analysis</strong>: All the IPython-Notebooks to reproduce the images and analysis</li> <li><strong>full-data</strong>: A CSV (separated by ";") with all the data for the final population of generations 20; 45; 85; 100 (final populaiton of each stage).</li> <li><strong>mappers</strong>: JSON files with that map names internally used and moldrug IDX.</li> </ul> </div> |
| title | Automated molecular binding site exploration with Moldrug algorithm (SI) |
| topic | Small Molecule Drug Design Cheminformatics |
| url | https://doi.org/10.5281/zenodo.14237291 |