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drug-discovery

Query ChEMBL, PubChem, OpenFDA, and OpenTargets for drug discovery data.

Updated Apr 27, 2026
Search Tags:#cheminformatics#drug-discovery#pharmacology#openfda#admet#medicinal-chemistry
One-click install
npx skills add https://github.com/AissenLiu/EasyHermes --skill drug-discovery-aissenliu
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: drug-discovery
Source: https://github.com/AissenLiu/EasyHermes/tree/main/hermes-agent/optional-skills/research/drug-discovery
Command: npx skills add https://github.com/AissenLiu/EasyHermes --skill drug-discovery-aissenliu

SYSTEM DOCUMENTATION & REQUIREMENTS

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

What problem does it solve?

Pharmaceutical research workflows often require manual data gathering from public databases, property calculations, and safety interpretation. This skill provides an integrated approach to retrieve bioactive compounds, assess drug-likeness, and interpret ADMET profiles to streamline medicinal chemistry planning.

Core Features & Use Cases

  • Bioactive compound search via ChEMBL to identify candidates by target or molecule name.
  • Drug-likeness assessment including Lipinski Ro5, QED, TPSA, and synthetic accessibility.
  • Drug-drug interaction lookup via OpenFDA and safety context for lead compounds.
  • ADMET interpretation and guidance for lead optimization in medicinal chemistry projects.
  • Use Case: triage a compound series by combining target relevance, properties, and safety signals to prioritize leads.

Quick Start

Query ChEMBL for a target and summarize top bioactive compounds with Ro5/QED/TPSA insights and ADMET context.

Frequently Asked Questions about drug-discovery

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

FAQPage Schema
How do I assess drug-likeness and ADMET properties for lead optimization?▼

To assess drug-likeness and ADMET properties, compute Lipinski Ro5, QED, and TPSA metrics, then interpret safety signals from OpenFDA to guide lead optimization decisions.

How can I retrieve bioactive compounds from ChEMBL for a specific molecular target?▼

Retrieve bioactive compounds from ChEMBL by querying target identifiers or molecule names, then summarize top candidates with drug-likeness and ADMET context for medicinal chemistry planning.

What is the best way to check drug-drug interactions and safety signals for lead compounds?▼

Check drug-drug interactions and safety signals by querying OpenFDA with lead compound identifiers to retrieve adverse event context for pharmaceutical research workflows.

Do I need python3 and curl to compute synthetic accessibility and drug-likeness metrics?▼

Yes, you need python3 and curl installed as prerequisites to fetch public chemistry data from APIs and perform lightweight analysis for drug-likeness and synthetic accessibility calculations.

Can I triage a compound series by combining target relevance with property predictions?▼

Yes, you can triage a compound series by combining target relevance from OpenTargets, drug-likeness property predictions, and safety signals to prioritize leads effectively.

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