{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T11:54:54Z","timestamp":1785412494011,"version":"3.56.0"},"reference-count":74,"publisher":"MDPI AG","issue":"6","license":[{"start":{"date-parts":[[2026,5,23]],"date-time":"2026-05-23T00:00:00Z","timestamp":1779494400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"State Key Laboratory of Bioactive Molecules and Druggability Assessment, Jinan University","award":["SKLBMDA-2025112"],"award-info":[{"award-number":["SKLBMDA-2025112"]}]},{"name":"Science and Technology Projects in Guangzhou","award":["202102070001"],"award-info":[{"award-number":["202102070001"]}]},{"name":"Young Talents Program (Level II) of Jinan University","award":["JNYC-2025579"],"award-info":[{"award-number":["JNYC-2025579"]}]},{"award":["JNYC-2025579"],"award-info":[{"award-number":["JNYC-2025579"]}],"id":[{"id":"https:\/\/ror.org\/04bgbsx11","id-type":"ROR","asserted-by":"publisher"}]},{"name":"Open Fund of Henan Key Laboratory of Biomarker Detection and Diagnosis for Neurodegenerative Diseases","award":["HKLBDDND-202504"],"award-info":[{"award-number":["HKLBDDND-202504"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Pharmaceutics"],"abstract":"<jats:p>Supramolecular inclusion complexes are widely used in drug delivery and other fields, with the advantages of controllable structures, high stability, excellent biocompatibility, and the ability to improve drug solubility and achieve controlled release. However, traditional screening methods rely on experimental trial and error, which suffer from long cycles, high costs, and low throughput, limiting research and development efficiency. In recent years, the development of artificial intelligence has provided new solutions for the screening of inclusion complexes. This paper systematically reviewed the core technological system of AI in the screening of inclusion complexes, focusing on two aspects: prediction and optimization of key properties and rational design of host molecules, summarizing their specific application progress. At the same time, we analyzed the current core challenges, including data scarcity, insufficient model interpretability, and limited generalization capabilities, and propose future development directions such as building standardized databases, integrating physicochemical principles (e.g., molecular mechanics and thermodynamics), and establishing closed-loop research and development platforms. This review aims to provide a systematic reference for the in-depth application of artificial intelligence in the field of supramolecular inclusion complexes.<\/jats:p>","DOI":"10.3390\/pharmaceutics18060641","type":"journal-article","created":{"date-parts":[[2026,5,25]],"date-time":"2026-05-25T02:32:28Z","timestamp":1779676348000},"page":"641","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Toward an AI Era: Application of Artificial Intelligence in Inclusion Complex Screening"],"prefix":"10.3390","volume":"18","author":[{"given":"Naixuan","family":"Deng","sequence":"first","affiliation":[{"name":"State Key Laboratory of Bioactive Molecules and Druggability Assessment, Guangdong Basic Research Center of Excellence for Natural Bioactive Molecules and Discovery of Innovative Drugs, College of Pharmacy, Jinan University, Guangzhou 511443, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yeqi","family":"Huang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Bioactive Molecules and Druggability Assessment, Guangdong Basic Research Center of Excellence for Natural Bioactive Molecules and Discovery of Innovative Drugs, College of Pharmacy, Jinan University, Guangzhou 511443, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yue","family":"Gao","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Bioactive Molecules and Druggability Assessment, Guangdong Basic Research Center of Excellence for Natural Bioactive Molecules and Discovery of Innovative Drugs, College of Pharmacy, Jinan University, Guangzhou 511443, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hongluo","family":"Li","sequence":"additional","affiliation":[{"name":"School of Automobile and Transportation Engineering, Guangdong Polytechnic Normal University, No. 293, Zhongshan Avenue West, Tianhe District, Guangzhou 510665, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wenjing","family":"Wang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Bioactive Molecules and Druggability Assessment, Guangdong Basic Research Center of Excellence for Natural Bioactive Molecules and Discovery of Innovative Drugs, College of Pharmacy, Jinan University, Guangzhou 511443, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0008-0072-7433","authenticated-orcid":false,"given":"Minjing","family":"Cheng","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Bioactive Molecules and Druggability Assessment, Guangdong Basic Research Center of Excellence for Natural Bioactive Molecules and Discovery of Innovative Drugs, College of Pharmacy, Jinan University, Guangzhou 511443, 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Engineering, Shangqiu Normal University, Shangqiu 476000, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,5,23]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1743","DOI":"10.1021\/cr970022c","article-title":"Introduction and General Overview of Cyclodextrin Chemistry","volume":"98","author":"Szejtli","year":"1998","journal-title":"Chem. 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