Informatics calibration of a molecular descriptors database to predict solid dispersion potential of small molecule organic solids

In silico prediction of the solubility advantage for amorphous drugs – Are there property-based rules for drug discovery and early pharmaceutical development?

“…It would also be profitable to include poorly water-soluble acids and bases in a next version of the model. While our study was focusing on the selection of the formulation technology, it is alternatively possible to use molecular modeling to find most promising excipients for amorphous drug formulations (Moore and Wildfong, 2011). Further advancement is expected in this interesting field of molecular pharmaceutics.…”

Physical Characterization of Drug:Polymer Dispersion Behavior in Polyethylene Glycol 4000 Solid Dispersions using a Suite of Complementary Analytical Techniques

“…Pair distribution function‐transformed PXRD data from co‐solidified samples have been shown to be useful in differentiating between phase‐separated and completely dispersed samples . In the present work, PDF‐transformed PXRD data for co‐solidified samples (observed PDF) were compared with calculated PDFs generated by weighted linear combination of the PDF transforms for individual amorphous components (theoretical PDF).…”

“…Since both formation and physical stability of solid dispersions rely on solidification from a mutually miscible API and polymer mixture, research in this area has focused on predicting how the interactions between API and carrier enable dispersability . Despite predictive advances, dispersion formulation still relies on the analytical techniques to confirm that a true dispersion has been formed.…”

Amorphous Solid Dispersions

“…As an attempt to create an in silico model for sophisticated selection of stabilizing excipients for amorphous dispersions, experimental characterization techniques (DSC and the pair distribution function (PDF)) have been coupled with different molecular descriptors to provide insight into miscibility of drug-polymer (PVP-VA) mixtures using a materials informatics approach (Moore and Wildfong 2011). It was assumed that there is an underlying molecular property responsible for the ability of a drug molecule to form a single phase upon mixing with a carrier.…”

“…comparison of linear combination of drug and polymer pairwise distribution function (PDF) patterns with the PDF pattern derived from the measured pXRD data of ASD (residual plot with standard deviation is shown in inset). (Schemes are constructed based on Bates 2011;Moore and Wildfong 2011) eventually allowing the extraction of pure curves (PCs), i.e., pXRD patterns of the constituting components (Fig. 14.5II).…”