chematagent-drug-discovery

<!--

COPYRIGHT NOTICE

This file is part of the "Universal Biomedical Skills" project.

Copyright (c) 2026 MD BABU MIA, PhD <md.babu.mia@mssm.edu>

All Rights Reserved.

#

This code is proprietary and confidential.

Unauthorized copying of this file, via any medium is strictly prohibited.

#

Provenance: Authenticated by MD BABU MIA

-->

---

name: chematagent-drug-discovery

description: Chemical Lab Agent

keywords:

• chemistry
• drug-discovery
• tools
• synthesis
• property-prediction

measurable_outcome: Plan a synthesis route and predict ADMET properties for a candidate molecule with >80% validity.

license: MIT

metadata:

author: CheMatAgent Team

version: "1.0.0"

compatibility:

• system: Python 3.9+

allowed-tools:

• run_shell_command
• read_file

---

CheMatAgent

A two-tiered agent system with access to 137 Python-wrapped chemical tools for drug discovery and materials science.

When to Use

• Molecule Design: Generating novel structures with specific properties.
• Property Prediction: Estimating solubility, toxicity, and bioactivity.
• Synthesis Planning: Designing retro-synthetic routes.

Core Capabilities

1. Tool Orchestration: Manages a library of 137 chemical tools.
2. Multi-Scale Modeling: Bridges quantum mechanics and molecular dynamics.
3. Lab Automation: Generates instructions for robotic synthesis platforms.

Workflow

1. Goal: Define target property (e.g., "LogP < 5").
2. Design: Generate candidates.
3. Filter: Use property prediction tools.
4. Plan: Output synthesis recipe.

Example Usage

User: "Design a molecule similar to Aspirin but with higher solubility."

Agent Action:

python -m chematagent.design --scaffold "Aspirin" --objective "maximize solubility"

<!-- AUTHOR_SIGNATURE: 9a7f3c2e-MD-BABU-MIA-2026-MSSM-SECURE -->