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drug-discovery

Search ChEMBL for bioactive compounds and assess drug-likeness with Lipinski and Veber rules.

Updated May 5, 2026
Search Tags:#drug discovery#medicinal chemistry#cheminformatics#pubchem#pharmacology#admet#chembI
One-click install
npx skills add https://github.com/Z43L/zeus-agent --skill drug-discovery-z43l
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: drug-discovery
Source: https://github.com/Z43L/zeus-agent/tree/main/optional-skills/research/drug-discovery
Command: npx skills add https://github.com/Z43L/zeus-agent --skill drug-discovery-z43l

SYSTEM DOCUMENTATION & REQUIREMENTS

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

What problem does it solve?

Drug discovery teams need fast, evidence-based ways to search bioactive compounds, estimate drug-likeness properties, and interpret early safety signals without stitching together multiple tools manually.

Core Features & Use Cases

  • ChEMBL bioactivity search: Find targets, retrieve pChEMBL-filtered activity, and look up molecule details by ChEMBL ID or name.
  • Drug-likeness screening: Calculate oral bioavailability proxies (Lipinski Ro5 and Veber rules) using public PubChem endpoints.
  • Interaction and safety lookup: Summarize drug-drug interaction signals and adverse event counts from FDA label/event APIs.
  • Target-to-disease association context: Query OpenTargets to understand which diseases a gene/target is associated with.

Quick Start

Use the drug-discovery skill to analyze a compound by asking it to search ChEMBL for bioactive context, compute Lipinski Ro5 + Veber drug-likeness from PubChem, and then check FDA interaction and adverse-event signals for the same compound name.

Frequently Asked Questions about drug-discovery

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

FAQPage Schema
How do I screen drug-likeness using Lipinski Ro5 and Veber rules from PubChem?▼

Screen drug-likeness by retrieving molecular properties from public PubChem endpoints to calculate oral bioavailability proxies using Lipinski Ro5 and Veber rules, generating a rule-based assessment without authentication.

How do I search ChEMBL for bioactive compounds and target activity data?▼

Search ChEMBL bioactivity data by finding targets, retrieving pChEMBL-filtered activity measurements, and looking up molecule details by ChEMBL ID or name for medicinal chemistry workflows.

Can I check FDA adverse event counts and drug-drug interactions for a specific compound?▼

Check FDA adverse event counts and drug-drug interaction signals by querying public OpenFDA endpoints to summarize label and event data for early safety context assessment.

What is the best way to find target-to-disease associations for pharmaceutical research?▼

Find target-to-disease associations by querying OpenTargets to understand which diseases a gene or target is associated with, providing context for molecule discovery workflows.

Do I need API keys or authentication to use ChEMBL, PubChem, and OpenFDA endpoints?▼

No authentication is required; the tool queries public ChEMBL, PubChem, OpenFDA, and OpenTargets endpoints directly to retrieve molecular properties and safety data.

Why does my drug discovery workflow need separate tools for bioactivity, drug-likeness, and safety?▼

Stitching multiple tools manually is time-consuming; this workflow integrates ChEMBL bioactivity search, PubChem drug-likeness screening, and FDA safety lookups to provide evidence-based early assessment.

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