Accelerate Drug Discovery

Integrate AI-Native Molecular Discovery to Fast-Track Your R&D. Accelerate molecular design and validation with AI-native workflows that autonomously simulate, optimize, and deliver high-confidence candidates in days not years.

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As Data Scales, Complexity Rises and Discovery Slows

Overextended Teams

Computational chemistry groups are stretched thin across too many programs creating bottlenecks that slow delivery and constrain portfolio growth. Discovery cycles now stretch over years as attrition mounts at every stage, delaying therapies and eroding competitive advantage.

Rising R&D Costs

Billion dollar budgets face growing uncertainty as late stage failures multiply making early, data-driven decisions essential to protect ROI.

Innovation Under Pressure

Stakeholders demand breakthrough therapies delivered faster, safer, and with lower risk. The pressure to innovate without compromise has never been higher.

Pauling.AI Your Partner in Faster, Smarter Drug Discovery

Transform discovery bottlenecks into competitive advantages with AI-driven automation that integrates seamlessly into existing workflows. Our platform delivers physics-grounded, explainable results that meet the rigorous standards of pharmaceutical development.

Challenge	Pauling.AI Solution
Discovery cycles spanning 3-5 years	Autonomous AI agent delivers optimized molecules in days with full validation pipeline
Limited internal computational bandwidth	End to end automation requiring no additional hires or infrastructure investment
Reproducibility and documentation gaps	Standardized workflows with complete traceability and audit ready documentation, and consistent results across programs
Black-box AI lacking interpretability	Physics-grounded models providing explainable predictions aligned with medicinal chemistry principles

See the AI Chemist in Action

The Pauling Agent accelerates molecular discovery at a scale no human team can match.

It orchestrates thousands of simulations in parallel compressing months of computational work into days, without adding headcount or infrastructure.

Each cycle evaluates binding affinity, ADMET properties, and synthetic accessibility with physics-grounded precision ensuring every candidate is explainable, reproducible, and ready for validation.

Our autonomous agent doesn't just predict. It learns, adapts, and optimizes across your entire chemical space, identifying high-probability hits while filtering out liabilities early in the discovery process.

Scale Discovery, Not Your Team

From Target to Candidate. In Weeks, Not Years.

Compress timelines dramatically while improving decision quality. Pauling.AI standardizes early-stage discovery with explainable AI chemistry that brings reproducibility and confidence to every molecular design decision.

Generation

AI-driven molecular optimization. Generate and refine molecular structures autonomously exploring thousands of possibilities in parallel while maintaining chemical validity.

Docking & MD

Physics-based validation. Validate binding affinity and molecular dynamics early through simulation minimizing time and cost before wet-lab testing.

ADMET Profiling

Predict safety, absorption, and metabolism profiles to eliminate high-risk compounds before preclinical stages.

Candidate Selection

Synthesis ready molecules. Deliver high confidence, synthesis ready candidates fully documented, reproducible, and ready for experimental validation.

85%

Timeline Reduction

From initial hit identification to validated lead series

10X

Throughput Increase

Molecules evaluated per computational resource hour

90%

Reproducibility

Standardized workflows with complete documentation

Expand Your Discovery Capacity, Not Your Team

The future of discovery belongs to those who scale intelligently. AI is no longer an experiment, it's an inflection point for how science moves forward. Pauling.AI enables pharmaceutical leaders to unlock that future with precision, reproducibility, and control.

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