Cocrystal Technology in the Screening of Pharmaceutical Solid Forms and Chiral Resolution of Drugs: a Review

Pharmaceutical cocrystal technology has gained significant attention for its potential to enhance drug performance, particularly by improving solubility and bioavailability. Various preparation methods, characterization techniques, and screening tools are developed, including Hansen Solubility Parameters (HSP), COSMO‐RS theory, Molecular Electrostatic Potentials (MEPs) for identifying hydrogen bond donors and acceptors, molecular dynamics simulations (MD), and machine learning (ML) techniques. These predictive tools facilitate virtual screening, expediting the discovery of promising cocrystals. In addition to solubility enhancement, cocrystal technology plays a crucial role in the drugs separation. Recent studies have explored enantiospecific and diastereomeric cocrystals, among other strategies, to improve the purity and efficacy of pharmaceutical compounds. These innovations offer valuable solutions for optimizing drug performance and further advancing the application and exploration of cocrystal technology in drug development.