API / Excipient Interactions  

The complex interactions of APIs and excipients govern a large number of critical performance parameters of pharmaceutical products, such as stability and shelf life. Accelrys offers a wealth of molecular modeling software that can help you understand and optimize these interactions.

Interaction of Crystallites with Excipients

Gain insight into the different types of surfaces a crystallite exposes, as well as their relative distribution, with morphology predictions based on the Materials Studio module Morphology. Or, quantify the interactions between surfaces of the crystallite and a particular molecule (solvent or an excipient) with simulation tools like Material Studio Amorphous Cell and Forcite.

Related Software

• Materials Studio Morphology - Predicts crystal morphology from the atomic structure of a crystal
• Materials Studio Amorphous Cell - Provides a versatile technique used to develop an understanding of molecular properties and behavior, especially for liquids and amorphous polymers
• Materials Studio Forcite - Performs energy calculation and geometry optimization of molecules and periodic systems

Lifetime Prediction

Build predictive models relating molecular or formulation properties to experimental data, such as product shelf life, with Materials Studio’s QSAR and QSAR Plus. 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

Component Miscibility

Often, poorly soluble drugs are combined with polymers and surfactants to improve bioavailability. Predict the compatibility of components in your formulation using Materials Studio

Related Software

• Materials Studio Amorphous Cell - Provides a versatile technique used to develop an understanding of molecular properties and behavior, especially for liquids and amorphous polymers
• Materials Studio Forcite Plus - Extends the classical simulations tools of Forcite to include molecular dynamics and analysis tools
• Materials Stuido Blends - Screen mixtures of polymers and solvents for use in base formualtions and process development investigations
• Materials Studio Synthia - Calculates polymer properties using advanced Quantitative Structure-Property Relationships (QSPRs)