In-Silico PBPK Modeling and Simulation

Accelerating Timelines with Predictive Intelligence

After foundational physicochemical characterization is completed, in-silico modeling and simulation provide a powerful framework for predicting in vivo drug behavior. Physiologically Based Pharmacokinetic (PBPK) modeling enables in vitro–in vivo extrapolation (IVIVE) and supports early evaluation of absorption, distribution, metabolism, and transport (ADME) risks.

Why Integrate In Silico Modeling Into Your Development Program?

Integrating in-silico PBPK modeling into early drug development enables more informed decisions across Chemistry, Manufacturing, and Controls (CMC) and clinical strategy. By combining experimental data with mechanistic physiological models, developers can perform IVIVE to predict drug absorption, distribution, and exposure.

Early identification of absorption and formulation risks allows teams to refine dose selection, formulation strategy, and development timelines, reducing costly trial-and-error and improving overall program efficiency.

GastroPlus® — The Industry Standard

Crystal Pharmatech provides Physiologically Based Pharmacokinetic (PBPK) modeling and simulation using GastroPlus®, one of the pharmaceutical industry’s most widely adopted platforms for predicting drug absorption and disposition in humans and preclinical species.

By integrating experimental physicochemical data with mechanistic physiological models, GastroPlus® enables accurate prediction of drug exposure, absorption limitations, and formulation impacts, supporting optimized development strategies from preclinical studies through early clinical trials.

GastroPlus® is a registered trademark of Simulation Plus, Inc. Confirm trademark usage with your legal team before publishing.

Predictive Modeling Capabilities

PBPK modeling integrates experimental data with mechanistic physiological models to simulate drug behavior across biological systems. These simulations support prediction and optimization of key ADME parameters, including:

Solubility and pKa-dependent dissolution behavior

Systemic absorption and metabolism pathways

Drug transport mechanisms and tissue distribution

Accelerating the Path to First-in-Human Studies

PBPK modeling supports faster and more informed development decisions by enabling early prediction of clinical pharmacokinetics and dosing strategies.

These simulations help drug developers:

Predict tissue-specific solubility and drug distribution

across complex physiological environments.

Develop advanced pharmacokinetic models

using mechanistic and non-compartmental analysis approaches.

Optimize dosing strategies

by evaluating species differences, formulation effects, and dosing routes (oral and injectable).

By integrating predictive modeling early, PBPK simulations can significantly reduce development uncertainty and support successful First-in-Human (FIH) study design.

Achieve Your Success with Our Expertise

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Our capabilities span three specialized platforms:

Small Molecule
Crystal Bio Solutions
Crystal NAX

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