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Copy file name to clipboardExpand all lines: src/generative-virtual-screening.ipynb
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"cell_type": "markdown",
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"metadata": {},
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"source": [
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"## Generative Virtual Screening NIM Blueprint\n",
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"## NIM Agent Blueprint for Generative Virtual Screening in Drug Discovery\n",
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"This example notebook demonstrates how to connect BioNeMo NIMs to carry out a few key steps of a virtual screening workflow. Importantly, these steps are powered by highly performant AI models in each category: AlphaFold2 for folding, MolMIM for molecular generation, and DiffDock for protein-ligand docking.\n",
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"\n",
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"Below, we illustrate this workflow using an example protein and example molecule of interest, the SARS-CoV-2 main protease and Nirmatrelvir, however, the user is free to define any protein and molecule of their choosing.\n",
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