Computational chemistry applications have become an integral part of the drug discovery
workflow over the past 35 years. However, computational modeling in support of drug …

Multicomponent solid forms of low molecular weight drugs, such as co-crystals, salts, and co-
amorphous systems, are a result of the combination of an active pharmaceutical ingredient …

One of the most popular strategies of the optimization of drug properties in the
pharmaceutical industry appears to be a solid form changing into a cocrystalline form. A …

In the introduction to this review the complex chemistry of solid-state pharmaceutical
compounds is summarized. It is also explained why the density functional theory (DFT) …

A pair of popular thermodynamic models for pharmaceutical applications, namely, the
perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state and the …

Objectives Solubility parameters have been used for decades in various scientific fields
including pharmaceutics. It is, however, still a field of active research both on a conceptual …

Accurate and rapid crystal structure predictions have the potential to transform the
development of new materials, particularly in fields with highly complex molecular structures …

The development of multicomponent crystal forms, such as cocrystals, represents a means
to enhance the dissolution and absorption properties of poorly water-soluble drug …

We demonstrate the successful application of the state-of-the-art AstraZeneca in-house and
XtalPi cloud-based virtual polymorph screening workflows in support of stable form selection …

Computational modeling is of great importance in solvent selection for new active
pharmaceutical ingredients (APIs), with the Perturbed-Chain Statistical Associating Fluid …