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Simcyp® Discovery

Trusted PBPK modeling software tailored for drug discovery and early development

Derived from the gold-standard Simcyp Simulator, Simcyp Discovery is a physiologically based pharmacokinetic (PBPK) modeling software tool that accelerates small molecule discovery and development, boosting confidence in early-stage decision-making. Developing your PBPK model early enables you to reuse the model throughout development, all integrated into one regulatory-accepted platform.

Simcyp Discovery key features

Structure-based predictors

Predict physicochemical properties directly from chemical structure, supporting earlier PBPK model development when experimental data is limited

Dose finding tool

Select doses that achieve predefined PK or PD targets in a given species or population

Static drug-drug interaction (DDI) tool

Quickly flag early DDI risk based on regulatory evaluation criteria to support structured interpretation and identify when further investigation may be needed

Variety of models included

Minimal and full PBPK models with one-, two-, and three- compartments
First order (FO) and Advanced Dissolution, Absorption, and Metabolism (ADAM) PBPK models
Prebuilt PBPK model frameworks for mouse, rat, dog, monkey, and healthy volunteer human population

Simcyp Discovery key impact areas

First-in-human dose prediction: A learn-confirm cycle helps build confidence in exposure predictions while minimizing reliance on multiple animal species where possible
Compound triage and pipeline optimization: PBPK simulations translate target product profile requirements into clear laboratory objectives to support compound prioritization
Early DDI screening: Simcyp Discovery includes tools for early precipitant and object risk assessment using static approaches aligned with regulatory expectations
Early formulation assessment: Oral exposure can be limited by solubility, particle size, dissolution rate, or permeability. Simcyp Discovery supports sensitivity-based exploration of these drivers, enabling earlier formulation and development decisions

Book a demo today

Schedule a demo or consultation to learn how Simcyp Discovery can transform drug discovery and early development.

Simcyp (80.5 %) was the primary platform used for PBPK modeling in novel drugs approved by the FDA in the last five years.

FAQs

What is Simcyp and how does it help in drug discovery?

Simcyp provides a suite of PBPK modeling software that can be used throughout drug development, including three flagship products: Simcyp Simulator, Simcyp Biopharmaceutics, and Simcyp Discovery. Simcyp Discovery is tailored for small molecule discovery and translation scientists to support confident pre-IND decision-making. Key areas where Simcyp Discovery helps in drug discovery include first-in-human dose prediction, compound triage and pipeline optimization, early drug-drug interaction screening, and early formulation assessment.

What are the main features of Simcyp Discovery?

Key features of Simcyp Discovery include:

Structure-based predictors to estimate key physicochemical properties directly from chemical structure
Dose finding tool that supports dose selection to achieve predefined PK or PD targets
Static DDI tool to quickly flag DDI risk against regulatory guidelines
Variety of prebuilt models including mouse, rat, dog, and monkey as well as healthy volunteer human population

How does Simcyp compare to other drug discovery tools?

Simcyp offers a continuous PBPK workflow across drug discovery and development. Early investment in PBPK modeling through Simcyp Discovery enables model reusability and scalability across development milestones. Derived from the industry-leading, EMA-qualified Simcyp Simulator, Simcyp Discovery provides peace of mind and supports seamless transition into clinical stages and regulatory submissions.

Book a demo today

Schedule a demo or consultation to learn how Simcyp Discovery can transform drug discovery and early development.

About Certara

Certara is dedicated to transforming drug discovery and development for good. We harness the power of biosimulation, advanced analytics, and regulatory expertise to create a future where treatments reach patients faster and more efficiently.

From discovery to market access and commercial, we tailor solutions to meet our clients’ most pressing challenges. Through strategic leadership and advanced predictive technologies, Certara provides comprehensive solutions to optimize drug development processes, reduce risks, and improve outcomes. Our clients include more than 2,400 biopharmaceutical companies, academic institutions, and regulatory agencies across 70 countries.