Pharma & consumer products

Preserve patent protection and prevent bioavailability and safety issues in drug development through virtual polymorph screens.

Design advanced packaging materials and formulations with improved shelf life, texture, and performance.

Understand key physical processes such as permeability, thermal expansion, and phase transitions in plastics, polymers, foods and beverages.

Predict and compare simulated x-ray powder patterns with experiment.

Polyhedral representation of the classic Keggin cluster structure

Many big names in pharma and consumer packaged goods use Materials Design software in pharmaceutical development or for formulating and packaging consumer goods such as foods, beverages, household and personal care products.

In pharma, the VASP software is an essential enabler for protocols to predict the energetic ranking of polymorphs. Polymorphisms can impact bioavailability, safety profiles, and patent protection.

Materials modeling further enables the prediction of molecular interactions, solubility, and stability across complex formulations, helping to accelerate drug development and optimize excipients and delivery mechanisms. For consumer goods, it supports the design of advanced packaging materials and formulations - reducing experimental trial-and-error while ensuring product quality and consistency.

Why Materials Design?

Polymorphism and morphology - understand stability and shape of crystalline forms.

Ensure robust, manufacturable formulations - e.g., controlling thermal expansion.

Drug development - control solubility, dissolution, and bioavailability.

Amorphous systems - model glass transition and gas permeability.

Drug delivery - coatings and stability under varied conditions.

Structure determination - X-ray powder pattern prediction and interpretation.

Example applications

Case studies

Roche

Roche and many leading pharma organizations are using VASP together with polymorph search algorithms to accurately rank the energies of potential polymorphic crystal structures of drug molecules. Polymorphism can impact bioavailability, and competitors may be able to circumvent patents by identifying new polymorphs of a known drug molecule.

Reference: Nat Commun 6, 7793 (2015) https://doi.org/10.1038/ncomms8793

Product highlights

In virtual polymorph screening protocols, MedeA VASP is indispensable due to its chemical accuracy in predicting small energetic differences. VASP-based energy rankings consistently performed well in CCDC polymorph prediction blind tests. An emergent field is the use of VASP-trained machine-learned potentials for polymorph prediction, which can be accomplished with MedeA MLPG.

MedeA Morphology predicts the morphology/crystal shape of molecular crystals.

MedeA Gibbs provides insight into fluid properties and solubility of small compounds in polymer materials.

MedeA Flowchart can automate workflows such as MedeA LAMMPS molecular dynamics simulations to predict thermal expansion

A range of polymer tools such as MedeA P3C and MedeA Polymer Expert aid in studies of coatings and packaging.

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