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drug-discovery

Search ChEMBL for bioactive compounds and calculate drug-likeness.

Updated Jun 26, 2026
Search Tags:#drug discovery#cheminformatics#pharmacology#bioactive compounds#ADMET analysis
One-click install
npx skills add https://github.com/NITISH-gitbit/hermes-custom --skill drug-discovery-nitish-gitbit
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: drug-discovery
Source: https://github.com/NITISH-gitbit/hermes-custom/tree/main/optional-skills/research/drug-discovery
Command: npx skills add https://github.com/NITISH-gitbit/hermes-custom --skill drug-discovery-nitish-gitbit

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires curl, python3, and includes scripts (resource) and references (resource) components.

What problem does it solve?

This Skill addresses the complex challenges of drug discovery by providing a suite of research tools that streamline workflows and enhance data analysis.

Core Features & Use Cases

  • Bioactive Compound Search: Access ChEMBL's vast database to search for compounds by target, activity, or molecule name.
  • Drug-Likeness Calculation: Assess molecule properties against Lipinski's Rule of Five and Veber's Oral Bioavailability Rules.
  • Drug Interaction & Safety Lookup: Utilize OpenFDA to investigate drug interactions and safety data.
  • ADMET Analysis: Analyze Absorption, Distribution, Metabolism, Excretion, and Toxicity profiles.
  • Use Case: For a medicinal chemist looking to optimize a lead compound, this Skill can quickly identify potential bioactive compounds, calculate their drug-likeness, and assess their safety profile.

Quick Start

Use the drug-discovery skill to search for bioactive compounds targeting 'EGFR' with pChEMBL ≥ 6.

Frequently Asked Questions about drug-discovery

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

FAQPage Schema
How do I search for bioactive compounds targeting a specific protein like EGFR?▼

To search for bioactive compounds targeting EGFR, you can query the ChEMBL database by target name and filter results by activity value, such as pChEMBL ≥ 6, to identify potent molecules.

How do I calculate drug-likeness for a molecule using Lipinski's Rule of Five?▼

You can calculate drug-likeness by evaluating molecule properties against Lipinski's Rule of Five and Veber's Oral Bioavailability Rules to determine their suitability for oral administration.

Can I look up drug safety data and interactions using OpenFDA?▼

Yes, you can fetch drug safety data and investigate potential drug interactions by querying the OpenFDA database to retrieve safety profiles and adverse event information.

Does this drug discovery workflow require any specific local environment setup?▼

Yes, this drug discovery workflow requires a local environment with Python3 and curl installed to execute the scripts that query external APIs and process compound data.

What is ADMET analysis and how does it fit into the drug discovery process?▼

ADMET analysis evaluates the Absorption, Distribution, Metabolism, Excretion, and Toxicity profiles of compounds to predict pharmacokinetics and safety within drug discovery workflows.

Are there limitations to using ChEMBL for medicinal chemistry research?▼

While ChEMBL provides vast bioactive compound data, limitations include relying on publicly available literature data and the need to manually validate findings for clinical pharmacology applications.

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