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Tell our agent your target and it will handle the rest. The first fully autonomous drug discovery platform.
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.
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.
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. Here is our detailed protocol for docking, our detailed protocol for counter screening, and our protocol for molecular dynamics and MM-PBSA.
Simply provide a protein target (e.g., "6VC8") through our conversational interface. No computational chemistry knowledge required.
Our intelligent agent automatically selects optimal protocols, determines simulation conditions, and configures the complete computational pipeline.
Process millions of compounds in parallel using our cloud infrastructure. Fault-tolerant, restartable pipelines ensure reliable execution.
Automated quality checks using MolProbity analysis and PoseBusters validation ensure only high-quality, drug-like molecules proceed to final ranking.
Predict 80+ drug properties including absorption, metabolism, toxicity, and off-target effects before synthesis, reducing costly late-stage failures.
Advanced Molecular Dynamics simulations validate top hits with binding affinity estimation and stability analysis, providing confidence in your compounds.
The only platform that combines AI agents, enterprise-scale infrastructure, and the latest AI models (Boltz, DiffDock, etc.) with traditional computational chemistry—all automated in one system.
Patent pending.
Complete coverage of the drug discovery workflow from molecular preparation to validated hits with the latest AI models.
Production-grade platform built for scale, reliability, and performance in demanding research environments.
Intelligent agents that make expert-level decisions and adapt protocols based on biological context.
This complete automation means you can focus on science, not software:
While others build point solutions or complex tools requiring expertise, we deliver complete automation that just works. See how we compare.
| Capability | Pauling.AI | Point Solutions (AlphaFold, Boltz, etc.) |
Complex Tools (Schrödinger, etc.) |
CRO Services |
|---|---|---|---|---|
| End-to-End Automation | ✓ Complete workflow | ✗ Single purpose | ✗ Manual assembly | ✗ Human bottleneck |
| AI-Guided Workflow | ✓ Autonomous agent | ✗ No guidance | ✗ Expert required | ✗ Black box |
| Enterprise Scale | ✓ Millions of compounds | ✗ Limited throughput | ✗ License limitations | ✗ Resource constraints |
| Latest AI Models Integration | ✓ Automated (Boltz, DiffDock, etc.) | ✗ Manual setup required | ✗ Complex configuration | ✗ Not included |
| Time to Results | ✓ Hours to days | ✗ Still need integration | ✗ Weeks to learn | ✗ Weeks to months |
| No Expertise Required | ✓ Conversational UI | ✗ Technical setup | ✗ Computational chemistry | ✓ Outsourced |
| Transparent Process | ✓ Full methodology | ✓ Open methods | ✓ Documented | ✗ Proprietary |
See how autonomous drug discovery can transform your research timeline.
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