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drug-discovery

Query ChEMBL, calculate molecular properties, and retrieve OpenFDA safety data.

Updated Jun 17, 2026
Search Tags:#research#bioinformatics#cheminformatics#chemistry#drug-discovery#pharmacology
One-click install
npx skills add https://github.com/cxnaive/hermes-agent-llbot --skill drug-discovery-cxnaive
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: drug-discovery
Source: https://github.com/cxnaive/hermes-agent-llbot/tree/main/optional-skills/research/drug-discovery
Command: npx skills add https://github.com/cxnaive/hermes-agent-llbot --skill drug-discovery-cxnaive

SYSTEM DOCUMENTATION & REQUIREMENTS

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

What problem does it solve?

This skill addresses the complexity of drug discovery by automating the retrieval of bioactivity data, calculating molecular properties, and assessing drug-likeness without requiring specialized local software.

Core Features & Use Cases

  • Bioactive Compound Search: Query the ChEMBL database to find compounds by target or activity.
  • Drug-Likeness Analysis: Evaluate molecules against Lipinski’s Rule of Five and Veber’s rules to predict oral bioavailability.
  • Safety & Interaction Lookup: Access OpenFDA data to identify potential drug-drug interactions and reported adverse events.
  • Use Case: A medicinal chemist can quickly screen a list of candidate molecules for Ro5 violations and check for known clinical safety profiles before proceeding to synthesis.

Quick Start

Use the drug-discovery skill to analyze the drug-likeness and potential interactions for the compound aspirin.

Frequently Asked Questions about drug-discovery

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

FAQPage Schema
How do I calculate molecular properties and assess drug-likeness for candidate compounds?▼

To assess drug-likeness, you can evaluate molecules against Lipinski's Rule of Five and Veber's rules to predict oral bioavailability. This automated screening identifies potential Ro5 violations in candidate molecules before synthesis.

How can I retrieve bioactivity data from ChEMBL for pharmaceutical research?▼

You can retrieve ChEMBL bioactivity data by querying the database to find compounds by target or activity. This provides automated access to bioactive compound information without requiring specialized local software.

Can I check drug-drug interactions and adverse events using OpenFDA data?▼

Yes, you can access OpenFDA data to identify potential drug-drug interactions and reported adverse events. This safety and interaction lookup helps assess clinical safety profiles of candidate molecules.

Do I need specialized local software to perform cheminformatics analysis?▼

No specialized local software is required for cheminformatics analysis. You only need standard Python 3 and curl to execute API-based data analysis and molecular property screening.

What's the best way to screen a list of candidate molecules for oral bioavailability?▼

The best way to screen candidate molecules is to evaluate them against Lipinski's Rule of Five and Veber's rules. This automated drug-likeness analysis predicts oral bioavailability and flags Ro5 violations efficiently.

Can I query PubChem for molecular property calculation in a medicinal chemistry workflow?▼

Yes, PubChem is integrated for molecular property calculation within medicinal chemistry workflows. This supports bioactivity searching and property screening alongside ChEMBL and OpenFDA data retrieval.

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