Reversible inhibition
Classification and potency estimates across CYP1A2, 2B6, 2C8, 2C9, 2C19, 2D6, and 3A4/5.
Metabolic Liability & DDI Assessment
CYP Inhibition and Metabolism Prediction Service
Resolve isoform-specific inhibition, metabolic soft spots, clearance trends, and drug–drug interaction liabilities before they compromise candidate selection.
Scientist-reviewed reportsRegulatory-support documentationPost-delivery consultation
Decision-focused assessment
Resolve CYP liabilities before they alter exposure
CYP inhibition is not a single endpoint. Our project-specific workflow distinguishes isoform selectivity, reversible inhibition, time-dependent inactivation, metabolic susceptibility, and exposure-dependent DDI risk. Results are delivered with confidence context, mechanistic interpretation, and practical next-step recommendations.
Time-dependent inhibition
Structural and mechanistic flags for reactive metabolites and mechanism-based enzyme inactivation.
Metabolic soft spots
Atom-level site-of-metabolism scoring, isoform preference, and likely biotransformation proposals.
Metabolic stability
Microsomal stability, intrinsic clearance, half-life trends, and species-aware interpretation.
DDI risk
Exposure-adjusted perpetrator and victim assessment with static calculations and PBPK-ready outputs.
Medicinal chemistry guidance
Series ranking, interpretable SAR, liability-reduction strategies, and focused experimental follow-up.
Flexible project scope
Choose the assessment that matches your development stage
The scope can be configured for early compound triage, candidate-level mechanistic assessment, or integration into a broader development and submission-support package.
Early CYP Screening
Rapidly prioritize larger compound sets and identify liabilities before experimental resources are committed.
- Multi-isoform screening
- Confidence-aware ranking
- Structural alerts and series trends
- Focused testing recommendations
Mechanistic Assessment
Investigate the mechanism and design implications behind observed or predicted metabolic risk.
- Reversible inhibition versus TDI
- Soft-spot and metabolite analysis
- Clearance and stability interpretation
- Medicinal chemistry recommendations
DDI & Submission Support
Connect CYP evidence with exposure, PK, and the documentation needs of development teams.
- Integrated DDI interpretation
- Traceable methods and data tables
- Expert-reviewed reporting
- Regulatory question support
Project inputs
What we need to start
A preliminary assessment can begin from structures alone. Available experimental and exposure data are incorporated when they improve confidence or change the decision context.
- Chemical structures in SDF, SMILES, MOL, or CSV format
- Compound identifiers and series relationships
- Available CYP, stability, metabolite, or PK data
- Intended species, route, dose, or projected human exposure
- Development stage and decision to be supported
- CYP isoforms or concomitant medications of concern
Model confidence is part of the result.
Predictions are interpreted against chemical-space coverage, data quality, method agreement, and applicability limits. Compounds outside the reliable model domain are clearly flagged for experimental confirmation.
Predictions are interpreted against chemical-space coverage, data quality, method agreement, and applicability limits. Compounds outside the reliable model domain are clearly flagged for experimental confirmation.
Modeling strategy
From compound structures to an actionable metabolic risk profile
The workflow is selected around the project question rather than a fixed software pipeline.
Curate inputs
Standardize structures, map endpoints, review assay context, and define the intended use.
Select methods
Use QSAR, multitask machine learning, structure-based analysis, or an ensemble approach.
Predict liabilities
Score inhibition, TDI, metabolic soft spots, stability, and relevant isoform preferences.
Integrate exposure
Combine potency, free concentration, clearance, and PK context to assess DDI relevance.
Recommend actions
Prioritize candidates, suggest structural changes, and define confirmatory experiments.
Candidate prioritization
A transparent risk matrix for decision-making
Compounds are grouped by the nature, confidence, and projected consequence of the CYP liability. Project-specific thresholds are used where suitable exposure or experimental data are available.
| Risk tier | Typical profile | Development interpretation | Recommended next step |
|---|---|---|---|
| Tier A | Clean CYP profile with acceptable predicted metabolic stability | Low apparent metabolic and perpetrator risk within the assessed domain | Advance with routine experimental confirmation |
| Tier B | Weak reversible inhibition or localized metabolic soft spot | Potentially manageable; exposure context and series SAR remain important | Confirm priority isoforms and monitor during optimization |
| Tier C | Moderate inhibition, uncertain domain, or meaningful clearance liability | May constrain dose, exposure, or candidate differentiation | Run focused kinetics or stability studies and evaluate analogs |
| Tier D | Strong or time-dependent inhibition, reactive-metabolite concern, or major clearance risk | High-priority liability that may affect candidate selection | Redesign, test mechanism, and assess DDI with PK/PBPK support |
Risk tiers are decision aids, not universal regulatory classifications. Their interpretation depends on exposure, therapeutic context, assay evidence, and model confidence.
Decision-ready outputs
Deliverables your chemistry, DMPK, and safety teams can use
Isoform-resolved report
Potency estimates or classes, confidence, structural rationale, and risk ranking.
Soft-spot map
Atom-level metabolic susceptibility, likely transformations, and isoform preferences.
Interaction risk summary
Perpetrator/victim interpretation, assumptions, exposure context, and PBPK-ready tables.
Optimization guidance
Prioritized candidates, medicinal chemistry hypotheses, controls, and an assay plan.
Development documentation
Regulatory-oriented reporting and expert review
For programs approaching candidate nomination or regulatory interactions, results can be organized into a transparent documentation package that distinguishes computational predictions, measured evidence, literature evidence, assumptions, and remaining data gaps.
Submission-support documentation
- Study objective, scope, assumptions, and intended context of use
- Compound identity and input-data traceability
- Model, software, database, and version documentation
- Applicability-domain and uncertainty assessment
- Integrated interpretation of CYP, clearance, and DDI evidence
- Figures and tables suitable for integration into development reports
- Data-gap analysis and confirmatory study recommendations
- Support for responses to scientific or regulatory questions
Toxicology or DMPK expert review
- Scientific review of biological plausibility and model outputs
- Compound-specific interpretation of CYP and DDI liabilities
- Clear separation of predicted and experimentally measured evidence
- Reviewer name, qualification, and signature when included in scope
- Signed PDF and version-controlled revision where required
- Optional scientific statement addressing the intended use
Signed expert review is available upon request and should be confirmed during project scoping. Computational results are designed to support—not automatically replace—appropriate experimental evidence.
Post-delivery scientific support
Support does not end with the report
Each proposal defines a post-delivery support period so your team can interpret the results, communicate them internally, and decide what to test next.
- Technical walkthrough of the final report
- Clarification of confidence, uncertainty, and applicability limits
- One consolidated round of scientific questions and minor corrections
- Integration of new experimental data as an optional extension
- Recommendations for CYP, TDI, stability, metabolite, or DDI studies
- Support for chemistry, DMPK, toxicology, and regulatory discussions
Integrated development path
Connect metabolic liability with exposure and safety
CYP predictions become more informative when they are evaluated alongside physicochemical properties, whole-body exposure, and broader safety liabilities.
Continue the development workflow through in silico ADMET assessment, PK prediction, and PBPK and DDI simulation. Related endpoints can include solubility and permeability, hERG liability, and off-target risk.
Project questions
Frequently asked questions
Which CYP isoforms are covered?
Routine assessments can cover CYP1A2, 2B6, 2C8, 2C9, 2C19, 2D6, and 3A4/5. Additional isoforms can be evaluated when suitable evidence and methods are available.
Can the report support an IND or another regulatory submission?
The report can provide traceable computational evidence, interpretation, data tables, and supporting narrative for integration into a broader submission package. The required experimental evidence depends on program stage, intended use, molecule, and regulatory strategy.
Can the final report be signed by a toxicology expert?
Expert review and a signed report can be included upon request, subject to project scope and reviewer availability. The reviewer role and qualification are confirmed before project initiation.
Can you use our internal CYP or microsomal stability data?
Yes. Project-specific measurements can be used for interpretation, model checking, local calibration, or integrated evidence assessment, depending on data quality and study design.
Can you predict exact metabolite structures?
We can map likely sites of metabolism and propose plausible transformations or metabolites. Exact metabolite identification generally benefits from LC-MS or other experimental confirmation.
When is experimental confirmation especially important?
Confirmation is particularly important for development candidates, predicted TDI or reactive-metabolite liabilities, novel chemical space, narrow therapeutic windows, and DDI estimates close to a decision threshold.
What happens after delivery?
The agreed support period can include a report walkthrough, answers to consolidated scientific questions, minor corrections, and recommendations for next-step modeling or experiments. Analysis of new compounds or datasets is scoped separately.
Map the CYP liability of your compound series
Share your structures, available CYP data, development stage, and the exposure or DDI decision your team needs to make.
Online Inquiry
Submit your project details below, and our team will respond within 24 hours.
x
Need help getting the data you need?
Talk to our technical team about your project!
I Want To Talk