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devMoez
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drug-discovery

Aggregate public drug discovery data to evaluate candidate molecules across efficacy and safety signals.

1|Updated May 16, 2026
Search Tags:#drug discovery#ChEMBL#medicinal chemistry#cheminformatics#ADMET#Lipinski
One-click install
npx skills add https://github.com/devMoez/titan --skill drug-discovery-devmoez
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: drug-discovery
Source: https://github.com/devMoez/titan/tree/main/optional-skills/research/drug-discovery
Command: npx skills add https://github.com/devMoez/titan --skill drug-discovery-devmoez

SYSTEM DOCUMENTATION & REQUIREMENTS

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

What problem does it solve?

It helps medicinal chemistry and pharmaceutical researchers rapidly research drug candidates by pulling together public bioactivity, drug-likeness, interaction, and safety-related signals into one workflow.

Core Features & Use Cases

  • Bioactive compound search (ChEMBL): Look up targets and retrieve top active molecules with activity metrics.
  • Drug-likeness scoring (Lipinski Ro5 + Veber): Compute property-based oral bioavailability heuristics using public PubChem data.
  • Interaction and safety lookup (OpenFDA): Check drug-drug interaction label text and adverse event frequency signals.
  • Target-disease context (OpenTargets): Get associated disease links for a gene/target to support hypothesis building.
  • Lead optimization support: Interpret ADMET-style profiles and suggest practical optimization directions such as liability mitigation and property tuning.

Quick Start

Ask the agent to analyze the lead candidate aspirin by retrieving ChEMBL bioactivity for relevant targets, computing Lipinski Ro5 and Veber rule status from PubChem, and summarizing any FDA-labeled interaction and adverse event signals.

Frequently Asked Questions about drug-discovery

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

FAQPage Schema
How do I check Lipinski Ro5 and Veber rule status for a drug candidate?▼

Retrieve molecular properties from PubChem and apply rule-based thresholds to evaluate oral bioavailability heuristics for drug-likeness. This computes Lipinski Ro5 and Veber rule status without requiring authentication APIs.

How do I retrieve ChEMBL bioactivity data for specific drug targets?▼

Lookup specific targets in ChEMBL to retrieve top active molecules with their corresponding activity metrics. This aggregates public bioactivity records to support medicinal chemistry research workflows without authentication.

Can I search OpenFDA adverse event signals and drug-drug interactions without an API key?▼

Query OpenFDA without an API key using command-line tooling like curl to retrieve drug-drug interaction label text and adverse event frequency signals. This supports safety lookup directly through public endpoints.

What is the best way to find gene-disease associations for drug discovery targets?▼

Summarize OpenTargets gene-disease association data for a specific target to retrieve associated disease links. This supports hypothesis building and provides biological context for drug discovery targets.

Does this drug discovery workflow require any paid API subscriptions or authentication tokens?▼

No, this drug discovery workflow requires no authentication tokens or paid subscriptions. It uses public APIs including ChEMBL, PubChem, OpenFDA, and OpenTargets accessed via standard command-line tools like curl and python3.

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