The AI Chemist That Automates Drug Discovery

From idea to drug molecule in days. Tell our AI agent your target and it will handle the rest. The first fully autonomous drug discovery platform.

Drug Discovery Is Broken

Most AI drug discovery tools are either single-purpose models or require computational chemistry expertise. Scientists waste time learning complex software instead of discovering drugs.

10-15
Years per drug
$2.6B
Cost per approval
90%
Failure rate

We Have a Better Solution

What if you could go from any research idea to validated molecules in days instead of years? Our AI agent eliminates the complexity, expertise requirements, and time bottlenecks that plague traditional drug discovery. No computational chemistry knowledge needed, just describe your target and let our platform handle the rest.

Autonomous Drug Discovery

Our AI agent orchestrates 15+ pipelines including molecular dynamics (GROMACS) and the latest AI models (Boltz, DiffDock, etc.) automatically, so medicinal chemists can focus on biology, not software.

1

Tell Our AI Your Target

Simply provide a protein target (e.g., "6VC8") through our conversational interface. No computational chemistry knowledge required.

2

AI Agent Designs Workflow

Our intelligent agent automatically selects optimal protocols, determines simulation conditions, and configures the complete computational pipeline.

3

Execute at Enterprise Scale

Process millions of compounds in parallel using our cloud infrastructure. Fault-tolerant, restartable pipelines ensure reliable execution.

4

Quality Control & Validation

Automated quality checks using MolProbity analysis and PoseBusters validation ensure only high-quality, drug-like molecules proceed to final ranking.

5

ADMET & Safety Profiling

Predict 80+ drug properties including absorption, metabolism, toxicity, and off-target effects before synthesis, reducing costly late-stage failures.

6

Validate with MD

Advanced Molecular Dynamics simulations validate top hits with binding affinity estimation and stability analysis, providing confidence in your compounds.

Complete In Silico Automation

The only platform that combines AI agents, enterprise-scale infrastructure, and the latest AI models (Boltz, DiffDock, etc.) with traditional computational chemistryβ€”all automated in one system.

πŸ€–

15+ Integrated Pipelines

Complete coverage of the drug discovery workflow from molecular preparation to validated hits with the latest AI models.

  • Receptor preparation & protonation
  • Large-scale state of the art molecular docking
  • Latest AI models (Boltz, DiffDock, etc.)
  • Molecular dynamics & binding affinity
  • ADMET property prediction (80+ endpoints)
  • Automated quality control & validation
☁️

Enterprise Cloud Infrastructure

Production-grade platform built for scale, reliability, and performance in demanding research environments.

  • Process millions of compounds
  • Auto-scaling cloud resources
  • Fault-tolerant execution
  • Restartable job management
  • Secure data handling
🧠

Multi-LLM AI Agents

Intelligent agents that make expert-level decisions and adapt protocols based on biological context.

  • Conversational interface
  • Expert protocol selection
  • pH optimization for targets
  • Multi-model AI support
  • Continuous learning

This complete automation means you can focus on science, not software:

  • No uploading and downloading data β€” Work directly in the cloud with seamless data flow between all computational tools
  • No converting files β€” Our platform automatically handles all format conversions between different software packages
  • No manual setting of parameters β€” AI agents optimize simulation conditions based on your specific target and molecular properties

Why Choose Pauling Over Alternatives?

While others build point solutions or complex tools requiring expertise, we deliver complete automation that just works.

Capability Pauling.AI Point Solutions
(AlphaFold, Boltz, etc.)
Complex Tools
(SchrΓΆdinger, etc.)
CRO Services
End-to-End Automation βœ“ Complete workflow βœ— Single purpose βœ— Manual assembly βœ— Human bottleneck
AI-Guided Workflow βœ“ Autonomous agent βœ— No guidance βœ— Expert required βœ— Black box
Enterprise Scale βœ“ Millions of compounds βœ— Limited throughput βœ— License limitations βœ— Resource constraints
Latest AI Models Integration βœ“ Automated (Boltz, DiffDock, etc.) βœ— Manual setup required βœ— Complex configuration βœ— Not included
Time to Results βœ“ Hours to days βœ— Still need integration βœ— Weeks to learn βœ— Weeks to months
No Expertise Required βœ“ Conversational UI βœ— Technical setup βœ— Computational chemistry βœ“ Outsourced
Transparent Process βœ“ Full methodology βœ“ Open methods βœ“ Documented βœ— Proprietary

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We're proud to be trusted by leading organizations who believe in our mission to revolutionize drug discovery through AI.

Ready to Accelerate Your Drug Discovery?

Join the beta and see how autonomous drug discovery can transform your research timeline.

Request Early Access