Don't let the model
kill the molecule.

Target engagement discordance causes false negatives. Parity Bioworks detects binding site differences between human and animal targets before they derail your program.

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PD Gap The complement to your PK workflows
$100M+ Lost per false negative
Residue Level discordance detection
ECS 0.91
ADS 0.87
HBC 0.94

Standard Path

Sequence-Based Assumption

Hidden Engagement risk
Post-Study Discordance discovery

False negatives from undetected binding site differences.

Parity Path

Residue-Level Analysis

Quantified Engagement confidence
Pre-Study Discordance detection

Detect engagement discordance before the study begins.

Before you commit to a study, know where the binding sites diverge. We surface residue-level discordance that sequence identity alone cannot reveal.

Target Engagement Risk

Detect Discordance Before the Study

Our technology identifies binding site differences that cause false negatives in preclinical models.

Kinase binding pocket showing Rat vs Human steric clash
Figure 1

Discordance Heatmap: Residue-level engagement differences

Catch It During Lead Opt

Scenario: SAR changes killed rat potency unexpectedly.

The Screen: A single residue flip in the rat binding pocket creates a steric clash with your new scaffold. Our discordance heatmap flags the exact position before you waste cycles on a dead-end model.

Explain the Unexpected Failure

Scenario: In vivo results don't match in vitro potency.

The Analysis: Post-study forensic analysis reveals the animal target binds in a different mode than the human target. Your molecule isn't bad—the model was wrong. The program can proceed with an appropriate species.

Justify Your Species to FDA

Scenario: IND submission requires species selection rationale.

The Validation: Regulatory-grade multi-species comparison with structural evidence. Document why Minipig, Dog, or NHP is the right model for your target—backed by residue-level engagement data FDA reviewers can evaluate.

Scope & Defense

We assess Target Engagement, not metabolism or distribution. If we predict concordant binding and the drug fails due to PK, our assessment stands. We help you isolate the variable.

Our Technology

Hybrid AI/Physics Engine

We utilize a stochastic inference engine to model structural plasticity, ensuring scoring is based on thermodynamically accessible states.

Protein ensemble showing structural plasticity
01

Ensemble Co-Folding

Structure Prediction

Beyond the "Identical Backbone Trap". Standard AI tools collapse into rigid states. We generate a diverse ensemble of potential binding site conformations to model species-specific plasticity.

Molecular mechanics solvation and relaxation
02

Physics-Based Relaxation

Conformational Sampling

Thermodynamic reality. We apply molecular mechanics to solvate the pocket, allowing side-chains to find their native equilibrium before scoring.

3D Convolutional Neural Network volumetric analysis
03

Consensus Scoring

Physics-Guided Deep Learning

Physics-guided scoring. Our proprietary 3D-CNN analyzes electrostatic and hydrophobic fields to detect "energy cliffs" where single mutations destroy affinity—validated against OpenMM energy minimization.

The Green Box

What We Measure
  • Binding Pocket Similarity
  • Pose Stability (Dynamics)
  • Affinity Robustness (Energetics)

The Red Box

What We Don't Measure
  • Metabolic Clearance (PK)
  • Tissue Expression Levels
  • Immunogenicity & Toxicity

We are the PD complement to your existing PK (Simcyp/GastroPlus) workflows.

Engagement Model

Risk Intelligence Services

Three tiers of analysis for different stages of your program.

Optimize

Accelerate Lead Selection

Avoid dead-end models before synthesis

48-hour discordance check reveals if SAR changes broke animal model relevance—saving weeks of wasted effort.

  • Discordance Heatmap
  • Residue-level flags
  • MedChem-ready output

For: MedChem teams in lead optimization

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Diagnose

Recover Stalled Programs

Explain unexpected outcomes with clarity

1-week forensic analysis determines if target engagement discordance explains why results didn't match expectations—rescuing viable molecules.

  • Confidence Scorecard
  • Binding mode comparison
  • Expert consultation

For: Biology leads investigating outcomes

Request Analysis
Document

Strengthen Regulatory Filings

Justify species selection with structural evidence

2-3 week regulatory-grade species comparison report provides defensible documentation for your species selection decision.

  • Multi-species matrix
  • Full TES scoring suite
  • Regulatory documentation

For: Tox/Regulatory teams

Request Validation

Process

From structure to risk profile.

A streamlined workflow designed for drug development timelines.

1

Submit Structure

Provide compound structure (SDF/SMILES) and target protein identifier

2

Computational Analysis

5-part TES Confidence Scorecard computed across preclinical species

48 hours
3

TES Report Delivery

Comprehensive report with confidence scorecard and engagement risk assessment

Our Mission

Accelerating the Evolution of Medicine

We exist to decode the structural truth of biology. By combining physics-based reality with the predictive power of AI, we are eliminating the uncertainty in drug discovery to advance human health and unlock the next generation of therapeutics.

Get Started

Request a Risk Assessment

Contact our team to discuss target engagement risk analysis for your program.

Start Conversation

contact@paritybio.com