Simulations Plus

The Transdermal Compartmental Absorption & Transit (TCAT™) model represents the skin as a collection of the following compartments: stratum corneum, viable epidermis, dermis, sebum, hair lipid, and hair core

Understanding the knee joint physiology and its impact on drug PK after intraarticular (IA) injection is critical for developing new drugs aiming to cure rheumatoid arthritis (RA) and other specific diseases affecting human joints.

The intramuscular (IM) drug delivery model represents the site of injection as a single compartment. Within this compartment, drug can be bound, and local clearance can take place. Drug can also be transported into the lymph or systemic circulation.

The Transdermal Compartmental Absorption & Transit (TCAT™) model represents the skin as a collection of the following compartments: stratum corneum, viable epidermis, dermis, sebum, hair lipid, and hair core.

The Ocular Compartmental Absorption & Transit (OCAT™) model represents the eye as a collection of the following compartments: pre-cornea, cornea, conjunctiva, aqueous humor, iris-ciliary body, choroid-RPE, retina, sclera and vitreous humor.

The Oral Cavity Compartmental Absorption & Transit (OCCAT™) model represents the oral cavity (mouth) as a collection of the following compartments: buccal, gingival, palate, top of the tongue, bottom of the tongue, and mouth floor.

The Pulmonary Compartmental Absorption & Transit (PCAT™) model represents the lung/nose as a collection of the following compartments: an optional nose, extra-thoracic, thoracic, bronchiolar and alveolar-interstitial.

We are pleased to offer PBPK models for large molecules (biologics)

GastroPlus® PBPK & PBBM was the first software program to offer “mechanistic deconvolutions”.

The Metabolism and Transporter Module in GastroPlus® calculates Michaelis-Menten rates for gut and liver (or any PBPK tissue) metabolism and for carrier-mediated transport (influx or efflux – again, for any tissue in a PBPK model) based on input values for Vmax and Km.

The Optimization Module performs the multidimensional search needed to fit model parameters to one or more data sets automatically.

Ranked as the #1 PBPK software for In Vitro-In Vivo Extrapolation (IVIVE) & PBPK modeling by Pfizer!

Automated model selection – fit across all direct, indirect, phase-nonspecific cell killing, bacteria killing PD models with a single mouse click to extend your PBPK models in GastroPlus® and easily find relationships between the pharmacodynamics and pharmacokinetics of your compound using plasma and/or tissue concentration profiles!

Metabolism plays a critical role in the bioavailability of drugs, food additives, agrochemicals, and industrial chemicals.

ADMET Predictor® property prediction and QSAR model-building application

Drug Design... Meet PBPK!