Artificial intelligence (AI) is a technology that builds an artificial system with certain intelligence and uses computer software and hardware to simulate intelligent human behavior. When combined with drug research and development, AI can considerably shorten this cycle, improve research efficiency, and minimize costs. The use of machine learning to discover novel materials and predict material properties has become a new research direction. On the basis of the current status of worldwide research on the combination of AI and crystal form and cocrystal, this mini-review analyzes and explores the application of AI in polymorphism prediction, crystal structure analysis, crystal property prediction, cocrystal former (CCF) screening, cocrystal composition prediction, and cocrystal formation prediction. This study provides insights into the future applications of AI in related fields.

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Drospirenone (DE) is a fourth-generation progesterone that has been widely used in oral contraceptives for women because of its safety and few side effects in terms of pharmacological activity. A new solvatomorph (crystal form C) of DE with dimethyl sulfoxide was identified and characterized for the first time through a thermogravimetry–mass spectrometry (TG–MS) coupling system. The thermodynamic property of the new solvatomorph of DE was different from those of most pharmaceutical solvatomorphs, and it was revealed via the skimmer-type interfaced TG–MS system and differential scanning calorimetry. This new solvatomorph and a polymorph of DE obtained without solvent (crystal form A) were well characterized by X-ray crystallography and vibrational spectroscopic analysis. Computational studies based on their single-crystal structures, such as Hirshfeld surface analyses, were used to determine the intermolecular interactions in the crystal network. The single-crystal structure of crystal form C of DE was determined and reported for the first time.

C14H18N4O4S, triclinic, P 1 ‾ $P\bar{1}$ (no. 2), a = 9.027(1) Å, b = 10.658(1) Å, c = 16.358(1) Å, α = 90.083(6)°, β = 92.278(6)°, γ = 103.085(6)°, V = 1531.66(19) Å3, Z = 4, R gt (F) = 0.0419, wR ref (F 2) = 0.1175, T = 110.9(3) K.