Chemical Compound Information Retrieval

Retrieve comprehensive chemical compound data with proper disambiguation and cross-database validation.

Workflow Overview

code

Phase 0: Clarify (if needed)
    ↓
Phase 1: Disambiguate Compound Identity
    ↓
Phase 2: Retrieve Data (Internal)
    ↓
Phase 3: Report Compound Profile

Phase 0: Clarification (When Needed)

Ask the user ONLY if:

•Compound name is highly ambiguous (e.g., "vitamin E" → α, β, γ, δ-tocopherol?)
•Multiple distinct compounds share the name (e.g., "aspirin" is clear; "sterol" is not)

Skip clarification for:

•Unambiguous drug names (aspirin, ibuprofen, metformin)
•Specific identifiers provided (CID, ChEMBL ID, SMILES)
•Clear structural queries (SMILES, InChI)

Phase 1: Compound Disambiguation

1.1 Resolve Primary Identifier

python

from tooluniverse import ToolUniverse
tu = ToolUniverse()
tu.load_tools()

# Strategy depends on input type
if user_provided_cid:
    cid = user_provided_cid
elif user_provided_smiles:
    result = tu.tools.PubChem_get_CID_by_SMILES(smiles=smiles)
    cid = result["data"]["cid"]
elif user_provided_name:
    result = tu.tools.PubChem_get_CID_by_compound_name(compound_name=name)
    cid = result["data"]["cid"]

1.2 Cross-Reference Identifiers

Always establish compound identity across both databases:

python

# PubChem → ChEMBL cross-reference
chembl_result = tu.tools.ChEMBL_search_compounds(query=compound_name, limit=5)
if chembl_result["data"]:
    chembl_id = chembl_result["data"][0]["molecule_chembl_id"]

1.3 Handle Naming Collisions

For generic names (e.g., "vitamin", "steroid", "acid"):

•Search returns multiple CIDs → present top matches with structures
•Verify SMILES/InChI matches user intent
•Note stereoisomers or salt forms if relevant

Identity Resolution Checklist:

• PubChem CID established
• ChEMBL ID cross-referenced (if exists)
• Canonical SMILES captured
• Stereochemistry noted (if relevant)
• Salt forms identified (if applicable)

Phase 2: Data Retrieval (Internal)

Retrieve all data silently. Do NOT narrate the search process.

2.1 Core Properties (PubChem)

python

# Basic properties
props = tu.tools.PubChem_get_compound_properties_by_CID(cid=cid)

# Bioactivity summary
bio = tu.tools.PubChem_get_bioactivity_summary_by_CID(cid=cid)

# Drug label (if approved drug)
drug = tu.tools.PubChem_get_drug_label_info_by_CID(cid=cid)

# Structure image
image = tu.tools.PubChem_get_compound_2D_image_by_CID(cid=cid)

2.2 Bioactivity Data (ChEMBL)

python

if chembl_id:
    # Detailed bioactivity
    activity = tu.tools.ChEMBL_get_bioactivity_by_chemblid(chembl_id=chembl_id)
    
    # Protein targets
    targets = tu.tools.ChEMBL_get_target_by_chemblid(chembl_id=chembl_id)
    
    # Assay data
    assays = tu.tools.ChEMBL_get_assays_by_chemblid(chembl_id=chembl_id)

2.3 Optional Extended Data

python

# Patents (for drugs)
patents = tu.tools.PubChem_get_associated_patents_by_CID(cid=cid)

# Similar compounds (for SAR)
similar = tu.tools.PubChem_search_compounds_by_similarity(cid=cid, threshold=85)

Fallback Chains

Primary	Fallback	Notes
PubChem_get_CID_by_compound_name	ChEMBL_search_compounds → get SMILES → PubChem_get_CID_by_SMILES	Name lookup failed
ChEMBL_get_bioactivity	PubChem_get_bioactivity_summary	ChEMBL ID unavailable
PubChem_get_drug_label_info	Note "Drug label unavailable"	Not an approved drug

Phase 3: Report Compound Profile

Output Structure

Present results as a Compound Profile Report. Hide all search process details.

markdown

# Compound Profile: [Compound Name]

## Identity
| Property | Value |
|----------|-------|
| **PubChem CID** | [cid] |
| **ChEMBL ID** | [chembl_id or "N/A"] |
| **IUPAC Name** | [full name] |
| **Common Names** | [synonyms] |

## Chemical Properties

### Molecular Descriptors
| Property | Value | Drug-Likeness |
|----------|-------|---------------|
| **Formula** | C₉H₈O₄ | - |
| **Molecular Weight** | 180.16 g/mol | ✓ (<500) |
| **LogP** | 1.19 | ✓ (-2 to 5) |
| **H-Bond Donors** | 1 | ✓ (<5) |
| **H-Bond Acceptors** | 4 | ✓ (<10) |
| **Polar Surface Area** | 63.6 Å² | ✓ (<140) |
| **Rotatable Bonds** | 3 | ✓ (<10) |

### Structural Representation
- **SMILES**: `CC(=O)Oc1ccccc1C(=O)O`
- **InChI**: `InChI=1S/C9H8O4/...`

[2D structure image if available]

## Bioactivity Profile

### Summary
- **Active in**: [X] assays out of [Y] tested
- **Primary Targets**: [list top targets]
- **Mechanism**: [if known]

### Key Target Interactions (from ChEMBL)
| Target | Activity Type | Value | Units |
|--------|--------------|-------|-------|
| [Target 1] | IC50 | [value] | nM |
| [Target 2] | Ki | [value] | nM |

## Drug Information (if applicable)

### Clinical Status
| Property | Value |
|----------|-------|
| **Approval Status** | [Approved/Investigational/N/A] |
| **Drug Class** | [therapeutic class] |
| **Indication** | [approved uses] |
| **Route** | [oral/IV/topical/etc.] |

### Safety
- **Black Box Warning**: [Yes/No]
- **Major Interactions**: [if any]

## Related Compounds (if retrieved)

Top 5 structurally similar compounds:
| CID | Name | Similarity | Key Difference |
|-----|------|------------|----------------|
| [cid] | [name] | 95% | [note] |

## Data Sources
- PubChem: [CID link]
- ChEMBL: [ChEMBL ID link]
- Retrieved: [date]

Data Quality Tiers

Apply to data completeness and reliability assessment:

Data Completeness

Tier	Symbol	Criteria
Complete	●●●	All core properties + bioactivity + drug info
Substantial	●●○	Core properties + bioactivity OR drug info
Basic	●○○	Core properties only
Minimal	○○○	CID/name only, limited data

Data Reliability (Aligned with Research Skill Evidence Tiers)

Tier	Symbol	Data Source	Reliability
T1	★★★	Experimental measurement (PubChem curated, ChEMBL assay)	High confidence
T2	★★☆	Calculated/validated (computed but validated against experimental)	Good confidence
T3	★☆☆	Predicted (ADMET-AI, computed without validation)	Use with caution
T4	☆☆☆	Estimated/inferred (text-mined, database propagated)	Verify before use

Include in report header:

markdown

**Data Completeness**: ●●● Complete (properties, bioactivity, drug data)
**Data Reliability**: Properties ★★★ (experimental), Bioactivity ★★★ (ChEMBL assays)

Apply Reliability Tiers to Properties

markdown

### Molecular Properties

| Property | Value | Reliability | Source |
|----------|-------|-------------|--------|
| **Molecular Weight** | 180.16 g/mol | ★★★ | PubChem (calculated) |
| **LogP (experimental)** | 1.19 | ★★★ | Measured |
| **LogP (predicted)** | 1.24 | ★★☆ | ADMET-AI |
| **Solubility** | 4.6 mg/mL | ★★★ | Experimental |
| **Solubility (pred)** | ~5 mg/mL | ★☆☆ | ADMET-AI prediction |

Completeness Checklist

Every compound profile MUST include these sections (even if "unavailable"):

Identity (Required)

• PubChem CID
• ChEMBL ID (or "N/A")
• IUPAC name
• Canonical SMILES

Properties (Required)

• Molecular formula
• Molecular weight
• LogP
• Lipinski rule assessment

Bioactivity (Required)

• Activity summary (or "No bioactivity data")
• Primary targets (or "Unknown")

Drug Info (If Approved Drug)

• Approval status
• Indication
• Drug class

Always Include

• Data sources with links
• Retrieval date
• Quality tier assessment

Common Use Cases

Drug Property Check

User: "Tell me about metformin" → Full compound profile with drug information emphasis

Structure Verification

User: "Verify this SMILES: CC(=O)Oc1ccccc1C(=O)O" → Disambiguation-focused profile, confirm identity

SAR Analysis

User: "Find compounds similar to ibuprofen" → Similarity search + comparative property table

Target Identification

User: "What proteins does gefitinib target?" → ChEMBL bioactivity emphasis with target list

Error Handling

Error	Response
"Compound not found"	Try synonyms, verify spelling, offer SMILES search
"No ChEMBL ID"	Note in Identity section, continue with PubChem data
"No bioactivity data"	Include section with "No bioactivity screening data available"
"API timeout"	Retry once, note unavailable data with "(retrieval failed)"

Tool Reference

PubChem (Chemical Database)

Tool	Purpose
`PubChem_get_CID_by_compound_name`	Name → CID
`PubChem_get_CID_by_SMILES`	Structure → CID
`PubChem_get_compound_properties_by_CID`	Molecular properties
`PubChem_get_compound_2D_image_by_CID`	Structure visualization
`PubChem_get_bioactivity_summary_by_CID`	Activity overview
`PubChem_get_drug_label_info_by_CID`	FDA drug labels
`PubChem_get_associated_patents_by_CID`	IP information
`PubChem_search_compounds_by_similarity`	Find analogs
`PubChem_search_compounds_by_substructure`	Substructure search

ChEMBL (Bioactivity Database)

Tool	Purpose
`ChEMBL_search_compounds`	Name/structure search
`ChEMBL_get_compound_by_chemblid`	Compound details
`ChEMBL_get_bioactivity_by_chemblid`	Activity data
`ChEMBL_get_target_by_chemblid`	Protein targets
`ChEMBL_search_targets`	Target search
`ChEMBL_get_assays_by_chemblid`	Assay metadata