Pharmaceutical solid state landscape

PHARMACEUTICAL SOLID-STATE LANDSCAPE 1.2.1 Some Definitions... 

FIGURE 1.2 A typical pharmaceutical solid-state landscape. 

A complex nature of the pharmaceutical solid-state landscape imposes a series of challenges on the pharmaceutical industry. Computational modeling enables better nnderstanding of the fundamentals of solid-state chemistry and allows an enriched selection of solid form with desired physicochemical and processing properties. 

As described earlier, the development time for generating a tailored force field used in CSPs is rather lengthy, and thus such an approach is not possible to use for each compound that a pharmaceutical company is interested in knowing the solid-state properties of [11-13]. Therefore, at AstraZeneca we have over the recent years developed a less time-consuming approach, which is here briefly described [14]. Rather than creating a new force field for a specific molecule, we have relied on the OPLS2005 force field and based on that created an in-house-modified force field— here called Solid State Prediction Tool (SSPT) for the treatment of the intermolecular interactions and for the creation of polymorph landscapes [15,16]. Our calculations typically follow the procedures listed down ... 

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