in silico Modelling

Reducing cost, development time and risk through intelligent formulation design








Drug absorption from the gastrointestinal (GI) tract is a highly complex process dependent upon numerous factors, including the physicochemical properties of the drug, characteristics of the formulation and interplay with the underlying physiological properties of the GI tract. Therefore, the ability to accurately predict oral drug absorption during drug product development is becoming more relevant given the current challenges facing the pharmaceutical industry.

Physiologically-based pharmacokinetic (PBPK) modelling provides an approach that enables the plasma concentration–time profiles to be predicted from preclinical in vitro and in vivo data and can thus provide a valuable resource to support decisions at various stages of the drug development process 

Using the Gastroplus™ software package, we can simulate changes in various formulation parameters (e.g. rate of drug dissolution, degree of drug supersaturation, precipitation kinetics, gastro-intestinal targeting etc) to probe the critical factors effect absorption / bioavailability and subsequently focus our activities to rapidly and cost effectively design fit-for-purpose dose-vehicles to overcome complex bioavailability barriers.

Administration routes supported:

  • Intravenous (bolus or infusion)
  • Immediate release fed/fasted (tablet, capsule, suspension, solution)
  • Controlled release fed/fasted (gastric retention, dispersed release, integral tablets)
  • Inhalation
  • Dermal / subcutaneous

Physiological models:

  • Human
  • Rat
  • Dog
  • Mouse
  • Rhesus monkey
  • Cynomolgus monkey
  • Minipig
  • Rabbit
  • Cat


  • Predict first-in-human/animal doses through QSAR/PBPK modeling
  • Rapid analysis and understanding of the behavior of drug candidates in animals and humans
  • Assess effects of influx and efflux transporters in gut or any tissue
  • Conduct virtual population PK/PBPK studies & bioequivalence trials
  • Fit complex nonlinear metabolism and transport in any tissue
  • Build PBPK/PD models with target tissue concentrations
  • Assist with Quality by Design (QbD) implementation
  • Deconvolute in vivo dissolution for IVIVC to guide formulation development and dissolution method design activities
  • Predict steady-state and dynamic drug-drug interactions (DDI), including metabolic and transporter based interactions & induction
  • Identify appropriate dose levels and dosing regimens
  • Understand food effects
  • Support animal or human risk assessment studies
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