Drug Lead Analysis

from open_biomed.data import Molecule

molecule = Molecule.from_smiles("CC(=O)OC1=CC=CC=C1C(=O)O")

If user provides a SDF file:

molecule = Molecule.from_sdf_file("path/to/molecule.sdf")

Step 2: Calculate Drug-likeness Scores

Run all drug-likeness metrics:

from open_biomed.tools import TOOLS

# QED (Quantitative Estimate of Drug-likeness) - 0 to 1, higher is better
qed_tool = TOOLS["molecule_qed"]
qed_result, qed_msg = qed_tool.run(molecule=molecule)

# SA (Synthetic Accessibility) - 1 to 10, lower is easier to synthesize
sa_tool = TOOLS["molecule_sa"]
sa_result, sa_msg = sa_tool.run(molecule=molecule)

# LogP (lipophilicity) - ideally between -0.4 and 5.6
logp_tool = TOOLS["molecule_logp"]
logp_result, logp_msg = logp_tool.run(molecule=molecule)

# Lipinski's Rule of Five - count violations (0 is ideal)
lipinski_tool = TOOLS["molecule_lipinski"]
lipinski_result, lipinski_msg = lipinski_tool.run(molecule=molecule)

Step 3: Predict ADMET Properties

Use the property prediction models:

# Blood-brain barrier penetration (binary: penetrates or not)
prop_tool = TOOLS["molecule_property_prediction"]
bbb_result, bbb_msg = prop_tool.run(
    molecule=molecule,
    dataset="bbbp",
    model="graphmvp"
)

# Side effects prediction (27 categories from SIDER dataset)
sidefx_result, sidefx_msg = prop_tool.run(
    molecule=molecule,
    dataset="sider",
    model="graphmvp"
)

Step 4: Visualize the Molecule

viz_tool = TOOLS["visualize_molecule"]
viz_result, viz_msg = viz_tool.run(
    molecule=molecule,
    style="ball_stick",  # Options: "ball_stick", "stick", "line", "sphere"
    show_hydrogen=False
)

Step 5: Summarize Findings

Present a structured report:

## Drug Lead Analysis Report: [Molecule Name]

### Drug-likeness Scores
| Metric | Value | Assessment |
|--------|-------|------------|
| QED | X.XX | [Good/Moderate/Poor] |
| SA Score | X.X | [Easy/Moderate/Hard to synthesize] |
| LogP | X.XX | [Optimal/High/Low] |
| Lipinski Violations | X | [Pass/Concern] |

### ADMET Properties
- Blood-Brain Barrier: [Penetrates/Does not penetrate]
- Predicted Side Effects: [List any predicted]

### Overall Assessment
[Summary of drug potential and recommendations]

Interpretation Guidelines

QED Score

• > 0.7: Excellent drug-likeness
• 0.5 - 0.7: Good drug-likeness
• < 0.5: Poor drug-likeness, may need optimization

SA Score (Synthetic Accessibility)

• 1-3: Easy to synthesize
• 3-6: Moderate difficulty
• 6-10: Difficult to synthesize

LogP (Lipophilicity)

• -0.4 to 5.6: Optimal range for oral drugs
• < -0.4: Too hydrophilic, may have poor membrane permeability
• > 5.6: Too lipophilic, may have poor solubility

Lipinski's Rule of Five

A "drug-like" molecule should have:

• Molecular weight ≤ 500 Da
• LogP ≤ 5
• Hydrogen bond donors ≤ 5
• Hydrogen bond acceptors ≤ 10

Violations: 0 = ideal, 1 = acceptable, 2+ = concerning

Example Usage

User: "Analyze aspirin as a drug candidate"

Response workflow:

1. Retrieve aspirin from PubChem
2. Calculate QED, SA, LogP, Lipinski scores
3. Predict BBB penetration and side effects
4. Visualize the molecule
5. Generate comprehensive report

Error Handling

• If molecule name is not found in PubChem, ask user for SMILES or SDF file
• If property prediction fails, still provide drug-likeness scores
• Always explain what each metric means in context