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Update app.py
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app.py
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@@ -163,20 +163,10 @@ with gr.Blocks(theme=gr.themes.Soft(primary_hue="blue")) as demo:
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## Model Variations
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### DrugGEN-AKT1
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This model is designed to generate molecules targeting the human AKT1 protein (UniProt ID: P31749)
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The model learns from:
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- General drug-like molecules from ChEMBL database
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- Known AKT1 inhibitors
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- Maximum atom count: 45
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### DrugGEN-CDK2
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This model
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The model learns from:
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- General drug-like molecules from ChEMBL database
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- Known CDK2 inhibitors
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- Maximum atom count: 38
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### DrugGEN-NoTarget
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This is a general-purpose model that generates diverse drug-like molecules without targeting a specific protein. It's useful for:
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- Generating diverse scaffolds
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- Creating molecules with drug-like properties
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## How It Works
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DrugGEN uses a graph-based generative adversarial network (GAN) architecture where:
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1. The generator creates molecular graphs
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2. The discriminator evaluates them against real molecules
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3. The model learns to generate increasingly realistic and target-specific molecules
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For more details, see our [paper on arXiv](https://arxiv.org/abs/2302.07868).
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""")
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@@ -234,7 +218,7 @@ For more details, see our [paper on arXiv](https://arxiv.org/abs/2302.07868).
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value=100,
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step=10,
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label="Number of Molecules to Generate",
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info="This space runs on a CPU, which may result in slower performance. Generating 200 molecules takes approximately 6 minutes. Therefore, We set a 250-molecule cap. On a GPU, the model can generate 10,000 molecules in the same amount of time. Please check our GitHub repo for running our models on GPU.
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)
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seed_num = gr.Textbox(
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"Drug Novelty", "Max Length", "Mean Atom Type", "SNN ChEMBL", "SNN Drug",
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"Internal Diversity", "QED", "SA Score"]
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)
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with gr.Accordion("Generation Settings", open=False):
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gr.Markdown("""
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## Technical Details
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- This demo runs on CPU which limits generation speed
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- Generating 200 molecules takes approximately 6 minutes
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- For faster generation or larger batches, run the model on GPU using our GitHub repository
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- The model uses a graph-based representation of molecules
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- Maximum atom count varies by model (AKT1: 45, CDK2: 38)
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""")
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gr.Markdown("### Created by the HU BioDataLab | [GitHub](https://github.com/HUBioDataLab/DrugGEN) | [Paper](https://arxiv.org/abs/2302.07868)")
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## Model Variations
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### DrugGEN-AKT1
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This model is designed to generate molecules targeting the human AKT1 protein (UniProt ID: P31749).
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### DrugGEN-CDK2
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This model is designed to generate molecules targeting the human CDK2 protein (UniProt ID: P24941).
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### DrugGEN-NoTarget
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This is a general-purpose model that generates diverse drug-like molecules without targeting a specific protein. It's useful for:
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- Generating diverse scaffolds
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- Creating molecules with drug-like properties
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For more details, see our [paper on arXiv](https://arxiv.org/abs/2302.07868).
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""")
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value=100,
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step=10,
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label="Number of Molecules to Generate",
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info="This space runs on a CPU, which may result in slower performance. Generating 200 molecules takes approximately 6 minutes. Therefore, We set a 250-molecule cap. On a GPU, the model can generate 10,000 molecules in the same amount of time. Please check our GitHub repo for running our models on GPU.
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)
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seed_num = gr.Textbox(
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"Drug Novelty", "Max Length", "Mean Atom Type", "SNN ChEMBL", "SNN Drug",
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"Internal Diversity", "QED", "SA Score"]
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)
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gr.Markdown("### Created by the HU BioDataLab | [GitHub](https://github.com/HUBioDataLab/DrugGEN) | [Paper](https://arxiv.org/abs/2302.07868)")
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