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多功能转化建模与模拟工具

It is now well-accepted that physiologically-based pharmacokinetic (PBPK) modeling and simulation is a powerful tool in drug development. PBPK helps answer a myriad of “what if” questions that cannot be addressed without lengthy and expensive clinical studies.

PBPK also has numerous applications to inform critical decisions early in the R&D process. The new Simcyp Discovery Simulator is an intuitive PBPK software that delivers confidence in decision-making during the pre-Investigational New Drug (IND) Application and translational stages. Derived from the gold-standard Simcyp Simulator, Simcyp Discovery advances and accelerates small molecule discovery and development.

Triage the best drug candidates

High-throughput screening speeds up the process of identifying promising lead compounds. Simcyp Discovery facilitates rapid batch screening of thousands of potential compounds to identify the most promising candidates.

It also helps guide decisions regarding the optimal laboratory objectives for a chemical series to achieve the target product profile (TPP).

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Triage the best drug candidates

Defining lab objectives to achieve TPP

Early PK, PD and FIH dose predictions
DDI risk assessment
Early formulation screening

Prediction of exposure in tox studies

TPP = target profile; PK = pharmacokinetics; PD = pharmacodynamics; FIH = first-in-human; DDI = drug-drug interactions

Predict first-in-human (FIH) PK

Predict first-in-human (FIH) PK

A first-in-human protocol is required in an IND application. In vitro in vivo extrapolation (IVIVE) – linked PBPK can be applied for PK and dose prediction in early stages where data are limited, and it enables a mechanistic understanding of the effect of physiological variables.

Simcyp Discovery uses PBPK to predict early drug development outcomes by delivering a unified interface for both animal and human simulation for translational research. It includes PBPK models for human, mouse, rat, dog and monkey. Establishing IVIVE in pre-clinical species can inform IVIVE and PBPK model building in human. Simcyp Discovery provides a range of model options – the minimal PBPK model, the full PBPK model, a compartmental model, which includes 1, 2 and 3 compartmental PK models, as well as a first order (FO) model and advanced dissolution, absorption and metabolism (ADAM) model.

To determine the required dose to achieve the desired concentration, you can conduct simulations at different dose levels and frequencies. You can also perform different sensitivity analyses using the automated sensitivity analysis tool.

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Simcyp Static DDI Prediction Tool

Assessment of drug-drug interaction (DDI) liabilities is a critical safety component of any drug development program. Early predictions of harmful DDIs inform rapid decision-making.

The Simcyp Static DDI Prediction Tool quickly flags the DDI risk for enzymes and transporters based on published regulatory guidance (including the FDA, EMA, PMDA, NMPA and the draft ICHM12 guidance).

Main features include basic (cut-off) models, including competitive inhibition, mechanism-based inhibition, induction, transporter inhibition, and mechanistic static interaction models. DDI risk from both perpetrator and victim perspectives can be explored.

The Simcyp Static DDI Prediction Tool is integrated within
Simcyp Discovery and is also available as a standalone app.

Read about ICH’s 2022 draft guideline recommending DDI studies for new medicinal products
Other risk prediction

Other risk prediction

Simcyp Discovery, in addition to predicting DDI risk, also supports the projection of exposure in toxicology studies and identifies drug profile risks such as non-linear or time-dependent PK.

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Conduct early formulation screening

PBPK is increasingly being applied to formulation development by helping to guide the development of new and alternate formulations, thereby increasing the number and type of patients that can benefit from therapies.

Simcyp Discovery offers capabilities to strengthen work in early formulation screening. You can perform sensitivity analysis to determine what is needed to improve the formulation, such as increasing solubility using a spray-dried dispersion formulation or reducing particle size via micronisation.

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Conduct early formulation screening
Hannah Jones
Hannah Jones 博士 PBPK 咨询服务负责人兼副总裁

Hannah 在全球多家制药机构有超过 20 年的工作经验,拥有特别深厚的 PBPK 和 PKPD 建模背景知识,她发表了 50 篇以上关于 PBPK/PKPD 建模和其他 DMPK 相关主题的论文,在通过建模和模拟影响药物研发计划方面有丰富经验。

Masoud Jamei
Masoud Jamei,博士 Simcyp 研究与开发高级副总裁

Masoud 带领多个科学家和程序员团队设计、开发和实施系统药理学的各个方面,包括体外-体内推断技术、生理 PK/PD 模型以及自上而下的 PopPK 数据分析在健康志愿者和患者人群的 PBPK 模型中的应用。

Bio Pic IanGardner
Iain Gardner, PhD Sr. Scientific Advisor and Head of Translational Science.

Iain leads the science team that is responsible for further developments of the population based physiologically-based PK/PD simulators to meet the needs of Simcyp Consortium members. Prior to joining Certara, he spent 12 years working in the Pharmacokinetics, Dynamics and Metabolism Department at Pfizer Global Research & Development.

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