Modelling and Simulation
Accurate prediction of drug behaviour across preclinical and clinical stages is essential to streamline development and reduce attrition. Sygnature Discovery’s DMPK modelling and simulation services support confident, data-driven decision-making from early discovery through translational development. By combining in vitro data, in vivo insights and advanced computational tools- including physiologically based pharmacokinetic (PBPK) modelling – we help researchers optimize dose selection, study design and progression strategies with greater precision and confidence.
Supporting Early Discovery Translational Insight
In early drug discovery, screening cascades involve evaluating compounds across a structured panel of in vitro assays to assess potency, selectivity and potential safety risks. The results form the basis for prioritising compounds for in vivo pharmacology and pharmacokinetic studies. At Sygnature Discovery, we apply mechanistic modelling techniques to translate in vitro results into actionable dosing recommendations for pharmacodynamic (PD) studies.
Our simulation-based approach helps to:
- Inform dose selection and regimen design
- Predict exposure-response relationships
- Identify potential liabilities early
- De-risk compound progression into in vivo studies
Physiologically Based Pharmacokinetic Modelling
PBPK modelling plays a pivotal role in predicting human pharmacokinetics based on preclinical data. By integrating physiological parameters, drug-specific properties and mechanistic ADME insights, PBPK models simulate how a drug is absorbed, distributed, metabolised and excreted in the human body.
At Sygnature Discovery, PBPK modelling supports:
- Prediction of systemic exposure in humans
- In vitro to in vivo extrapolation (IVIVE)
- Scaling from animal models using allometric and mechanistic approaches
- Optimization of first-in-human dose projections
- Regulatory interactions with simulation-supported rationale
Our modelling scientists use industry-standard platforms and tailor simulations based on compound-specific data to increase confidence in translational decisions.
Drug-Drug Interaction Risk Assessment
As part of our modelling strategy, we evaluate the potential for drug-drug interactions (DDIs) by assessing a compound’s impact on metabolic enzymes and transporters. This includes:
- Cytochrome P450 (CYP) enzyme inhibition and induction
- UGT-mediated metabolism predictions
- Transporter interactions (e.g., P-gp, BCRP)
These simulations help forecast clinical safety issues and support regulatory filings by characterizing DDI risk profiles early in development.
Modelling for Due Diligence and Strategic Decision-Making
In addition to guiding internal drug discovery programs, our modelling and simulation services support strategic decision during in-licensing or out-licensing activities. Through mechanistic analysis, PBPK modelling and PK/PD simulations, we help assess a compound’s viability in the drug discovery process.
Why Choose Sygnature Discovery?
Sygnature Discovery combines scientific expertise with advanced computational capabilities to deliver predictive modelling and simulations services that support informed decision across drug discovery. With a focus on translational relevance, our team helps you:
- Translate in vivo data into actionable PK/PD insights
- Optimize dosing strategies using PBPK and allometric modelling
- Assess human pharmacokinetics with mechanistic simulations
- Evaluate DDI risks and guide regulatory planning
- Strengthen due diligence with robust, data-driven analysis