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azaanaliraza
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drug-discovery

Queries ChEMBL, PubChem, OpenFDA, and OpenTargets APIs to analyze compounds and drug-likeness properties.

Updated Apr 18, 2026
Search Tags:#drug discovery#medicinal chemistry#pubchem#chembl#pharmacology#admet#lipinski
One-click install
npx skills add https://github.com/azaanaliraza/operarius --skill drug-discovery-azaanaliraza
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: drug-discovery
Source: https://github.com/azaanaliraza/operarius/tree/main/src-tauri/bin/hermes/optional-skills/research/drug-discovery
Command: npx skills add https://github.com/azaanaliraza/operarius --skill drug-discovery-azaanaliraza

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes scripts (resource) and references (resource) components.

What problem does it solve? Pharmaceutical research requires querying multiple public databases and applying medicinal chemistry rule sets manually, which is slow and error-prone. This Skill automates bioactive compound search, drug-likeness screening, interaction lookup, and ADMET reasoning using free public APIs. ## Core Features & Use Cases - Bioactive Compound Search: Query ChEMBL by target name or ID to retrieve active compounds with pChEMBL potency values. - Drug-Likeness Screening: Calculate Lipinski Ro5, Veber rules, TPSA, and QED for any compound via the PubChem API, with batch screening through the included ro5_screen.py script. - Safety & Interaction Lookup: Retrieve drug-drug interactions from OpenFDA labels and top reported adverse events from FDA event data. - Use Case: A medicinal chemist evaluating a lead series can batch-screen candidate molecules against Ro5 and Veber criteria, then check the top hit for known interactions and CYP450 liabilities before proposing bioisosteric optimizations. ## Quick Start Ask the assistant to check whether aspirin passes the Lipinski Rule of Five and look up its known drug interactions.

Frequently Asked Questions about drug-discovery

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I check if a compound passes Lipinski's Rule of Five?▼

Provide the compound name and the skill fetches MolecularWeight, XLogP, H-bond donors, and acceptors from the PubChem PUG REST API, then evaluates the four Ro5 thresholds. For batch screening, run scripts/ro5_screen.py with a list of compound names.

How do I find bioactive compounds for a protein target like EGFR?▼

The skill searches the ChEMBL target API by name, retrieves the target's ChEMBL ID, then queries the activity endpoint filtered by pChEMBL value. The chembl_target.py script automates this and lists the most potent molecules.

Do ChEMBL, PubChem, and OpenFDA APIs require API keys?▼

No, all APIs used are free and public with no authentication required. ChEMBL requests should include a short delay between batch calls to respect rate limits.

Can I look up drug-drug interactions without a paid database?▼

Yes, the skill queries the OpenFDA drug label endpoint for the drug_interactions section and the drug event endpoint for top reported adverse reactions. FDA adverse event data reflects reports, not proven causation.

What are the limitations of API-based drug-likeness screening?▼

Screening depends on PubChem having the compound on record, so novel or proprietary structures cannot be resolved by name. Predictions are rule-based heuristics and do not replace experimental ADMET assays or clinical judgment.

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