analyze_admet_properties
Analyze ADMET properties (Absorption, Distribution, Metabolism, Excretion, Toxicity) for compounds using ChEMBL IDs to assess drug safety and pharmacokinetics.
Instructions
Analyze ADMET properties (Absorption, Distribution, Metabolism, Excretion, Toxicity)
Input Schema
TableJSON Schema
| Name | Required | Description | Default |
|---|---|---|---|
| chembl_id | Yes | ChEMBL compound ID |
Implementation Reference
- src/index.ts:1412-1462 (handler)Main handler function that executes the analyze_admet_properties tool. Fetches ChEMBL compound data and computes ADMET analysis including absorption, distribution, and drug-likeness assessments.private async handleAnalyzeAdmetProperties(args: any) { if (!isValidChemblIdArgs(args)) { throw new McpError(ErrorCode.InvalidParams, 'Invalid ADMET analysis arguments'); } try { const response = await this.apiClient.get(`/molecule/${args.chembl_id}.json`); const molecule = response.data; const props = molecule.molecule_properties || {}; // Analyze ADMET-related properties from ChEMBL data const admetAnalysis = { chembl_id: args.chembl_id, absorption: { molecular_weight: props.full_mwt || props.molecular_weight, alogp: props.alogp, hbd: props.hbd, hba: props.hba, psa: props.psa, ro3_pass: props.ro3_pass, assessment: this.assessAbsorption(props), }, distribution: { logp: props.alogp, psa: props.psa, assessment: this.assessDistribution(props), }, drug_likeness: { lipinski_violations: props.num_ro5_violations, rotatable_bonds: props.rtb, aromatic_rings: props.aromatic_rings, assessment: this.assessDrugLikeness(props), }, molecular_properties: props, }; return { content: [ { type: 'text', text: JSON.stringify(admetAnalysis, null, 2), }, ], }; } catch (error) { throw new McpError( ErrorCode.InternalError, `Failed to analyze ADMET properties: ${error instanceof Error ? error.message : 'Unknown error'}` ); } }
- src/index.ts:637-647 (registration)Tool registration in the ListToolsRequestSchema handler, defining the tool name, description, and input schema.{ name: 'analyze_admet_properties', description: 'Analyze ADMET properties (Absorption, Distribution, Metabolism, Excretion, Toxicity)', inputSchema: { type: 'object', properties: { chembl_id: { type: 'string', description: 'ChEMBL compound ID' }, }, required: ['chembl_id'], }, },
- src/index.ts:787-788 (registration)Handler dispatch in the CallToolRequestSchema switch statement.case 'analyze_admet_properties': return await this.handleAnalyzeAdmetProperties(args);
- src/index.ts:640-646 (schema)Input schema definition for the tool, specifying required chembl_id parameter.inputSchema: { type: 'object', properties: { chembl_id: { type: 'string', description: 'ChEMBL compound ID' }, }, required: ['chembl_id'], },
- src/index.ts:1464-1476 (helper)Helper function used by the handler to assess absorption properties based on molecular descriptors.private assessAbsorption(props: any): string { const mw = props.full_mwt || props.molecular_weight || 0; const hbd = props.hbd || 0; const hba = props.hba || 0; const psa = props.psa || 0; if (mw > 500 || hbd > 5 || hba > 10 || psa > 140) { return 'Poor oral absorption predicted'; } else if (mw < 400 && hbd <= 3 && hba <= 7 && psa < 100) { return 'Good oral absorption predicted'; } return 'Moderate oral absorption predicted'; }