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Update app.py

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  1. app.py +4 -30
app.py CHANGED
@@ -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), a serine/threonine-protein kinase that plays a key role in regulating cell survival, metabolism, and growth. AKT1 is a significant target in cancer therapy, particularly for breast, colorectal, and ovarian cancers.
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-
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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 targets the human CDK2 protein (UniProt ID: P24941), a cyclin-dependent kinase involved in cell cycle regulation. CDK2 inhibitors are being investigated for treating various cancers, particularly those with dysregulated cell cycle control.
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-
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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:
@@ -184,12 +174,6 @@ This is a general-purpose model that generates diverse drug-like molecules witho
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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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-
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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(
@@ -267,17 +251,7 @@ For more details, see our [paper on arXiv](https://arxiv.org/abs/2302.07868).
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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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-
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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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-
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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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+
 
 
 
 
 
 
 
 
 
 
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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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