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Stability Analysis

Multi‑scale in silico modeling for API & formulation stability

Context
Diagram showing in silico drug stability analysis across chemical degradation, formulation ASD and LLPS risk, solid-form integrity, and metabolic stability to enable stable drug development
Predicting stability risks across chemistry, formulation, solid form, and metabolism helps teams move from high-risk formulations to stable, developable drug products.

Predict, de‑risk, and optimize molecular stability before the lab

As drug candidates become more complex, empirical “trial-and-error” testing is no longer sufficient.

Aganitha’s computational platform integrates high-resolution physics and AI to predict stability risks across four critical dimensions:

  • Chemical: Map forced degradation and reactive liabilities.
  • Physical: Evaluate polymorph integrity and phase risks.
  • Formulation: Optimize ASD thermodynamics and prevent “oiling out.”
  • Biological: Predict metabolic half-life and clearance hotspots.

Key Solution Areas

We model stability across four interdependent dimensions that directly impact developability, shelf‑life, and regulatory confidence.

Chemical Risk

Reduced late‑stage surprises and stronger mechanistic justification for regulatory submissions.

Solution area

Predictive Forced Degradation

Identify high-risk molecular sites vulnerable to oxidation, hydrolysis, or light. We simulate degradation at the electronic level to support regulatory submissions.

  • Mechanistic Stress Simulation: Forecast complex pathways using Quantum Mechanics.
  • Excipient Compatibility: Screen API-excipient dimerization risks against extensive databases.
  • Impurity Ranking: Identify high-risk functional groups before they appear in the lab.

Physical Risk

Improved polymorph control, reduced manufacturing risk, and enhanced physical stability.

Solution area

Solid Form Integrity & Polymorph Control

Control the solid-state energy landscape. We use Crystal Structure Prediction (CSP) to ensure your API remains physically consistent.

  • Stability Ranking: Map the thermodynamic landscape to identify the most robust polymorph.
  • Lattice Energy Prediction: High-throughput screening calibrated against DFT-quality data.
  • Stress Sensitivity: Analyze how milling, humidity, and mechanical stress trigger phase transformations.

Formulation Risk

Faster formulation development with higher confidence in long‑term stability.

Solution area

Precision Engineering for Amorphous Solid Dispersions (ASD)

Bypass manual screening. We use Molecular Dynamics (MD) and COSMO-RS to determine precise drug loading and long-term polymer-API compatibility.
  • Rational Design: Map binding forces (H-bonding, π-stacking) to ensure a resilient amorphous state.
  • Shelf-Life Forecasting: Quantify molecular mobility (Tg , Tm ) to define optimal storage.
  • Solubility Screening: Use Flory–Huggins modeling to identify the best API–polymer combinations.
  • Bio-Performance: Simulate “Spring and Parachute” effects to maximize GI tract absorption.

LLPS & Phase Behavior Control

Predict and avoid “oiling out” (Liquid-Liquid Phase Separation) before it disrupts your crystallization process.

  • Safe Zone Mapping: Define stable miscibility windows to prevent droplet formation.
  • Process De-risking: Detect LLPS onset early to avoid equipment fouling and inconsistent yields.

Biological Risk

Better‑optimized leads with improved safety and pharmacokinetic profiles.

Solution area

Predictive Metabolic Stability & Lead Optimization

Transform ADME from a late-stage hurdle into a design advantage. We combine AI speed with QM/MM precision.

  • Rapid Triage: Predict half-life and clearance across human and preclinical species.
  • Hotspot Mapping: Identify precise Sites-of-Metabolism (SoM) by simulating enzyme-substrate dynamics (CYP450).
  • Toxicity Profiling: Flag reactive metabolites early to ensure safer lead optimization.

Discover our offerings across the biopharma value chain

Our Solutions

Customizable platforms and solutions across the drug discovery value chain from target discovery to therapeutic development
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Offering services in computational sciences and technology to complement biopharma R&D
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Case Studies

Helping clients accelerate drug discovery and development by building computational biology, computational chemistry, technology, and cloud solutions
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