Simulation of Drug Delivery Systems and Drug Formulations

The behavior of drug delivery systems and drug formulations depends on complex interactions between large numbers of particles. Experimental studies of these systems are often challenged by large design spaces and long time spans (e.g. for shelf life evaluations).Also, techniques such as increasing the temperature to accelerate the aging effect do not always work with such complex formulations. Accelrys computational solutions can help evaluate the driving forces behind the physical changes.

Prediction of Drug Lifetime

Build predictive models relating molecular or formulation properties to experimental data, such as product shelf life. The generated models are a powerful, quick, and effective way to screen new compounds or formulations that have the required performance.

Related Software

• Materials Studio QSAR - Enables you to identify compounds with optimal physicochemical properties
• Materials Studio QSAR Plus - Builds on the base tools available in QSAR and extends them to include a neural networks model building method and accurate quantum mechanical descriptors

Stability of Drug Formulations

Predicting formulation stability requires very long time scales. However, the way in which formulations behave at short time scales can give you insight into what may happen at later times when studying for example, drug crystallization from a matrix. Examine issues such as micelle formation and aggregation under differing process conditions, gaining insight into the behavior of your formulations, with Accelrys’s mesoscale modeling tools.

Related Software

• Materials Studio DPD - Simulates the motion of particles under various conditions
• Materials Studio MesoDyn - Allows you to study the dynamic nature of mesoscale structures
• MesoProp - Predicts the bulk properties of multi-component nano- structured materials systems