{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,25]],"date-time":"2026-10-25T00:25:42Z","timestamp":1792887942769,"version":"4.5.0"},"reference-count":69,"publisher":"MDPI AG","issue":"8","license":[{"start":{"date-parts":[[2023,4,13]],"date-time":"2023-04-13T00:00:00Z","timestamp":1681344000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"National Science and Technology Council, Taiwan","award":["MOST110-2221-E-038-001-MY2"],"award-info":[{"award-number":["MOST110-2221-E-038-001-MY2"]}]},{"name":"National Science and Technology Council, Taiwan","award":["MOST111-2628-E-038-002-MY3"],"award-info":[{"award-number":["MOST111-2628-E-038-002-MY3"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Sensors"],"abstract":"<jats:p>Possible drug\u2013food constituent interactions (DFIs) could change the intended efficiency of particular therapeutics in medical practice. The increasing number of multiple-drug prescriptions leads to the rise of drug\u2013drug interactions (DDIs) and DFIs. These adverse interactions lead to other implications, e.g., the decline in medicament\u2019s effect, the withdrawals of various medications, and harmful impacts on the patients\u2019 health. However, the importance of DFIs remains underestimated, as the number of studies on these topics is constrained. Recently, scientists have applied artificial intelligence-based models to study DFIs. However, there were still some limitations in data mining, input, and detailed annotations. This study proposed a novel prediction model to address the limitations of previous studies. In detail, we extracted 70,477 food compounds from the FooDB database and 13,580 drugs from the DrugBank database. We extracted 3780 features from each drug\u2013food compound pair. The optimal model was eXtreme Gradient Boosting (XGBoost). We also validated the performance of our model on one external test set from a previous study which contained 1922 DFIs. Finally, we applied our model to recommend whether a drug should or should not be taken with some food compounds based on their interactions. The model can provide highly accurate and clinically relevant recommendations, especially for DFIs that may cause severe adverse events and even death. Our proposed model can contribute to developing more robust predictive models to help patients, under the supervision and consultants of physicians, avoid DFI adverse effects in combining drugs and foods for therapy.<\/jats:p>","DOI":"10.3390\/s23083962","type":"journal-article","created":{"date-parts":[[2023,4,14]],"date-time":"2023-04-14T02:03:38Z","timestamp":1681437818000},"page":"3962","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":69,"title":["Development and Validation of an Explainable Machine Learning-Based Prediction Model for Drug\u2013Food Interactions from Chemical Structures"],"prefix":"10.3390","volume":"23","author":[{"given":"Quang-Hien","family":"Kha","sequence":"first","affiliation":[{"name":"International Ph.D. Program in Medicine, College of Medicine, Taipei Medical University, Taipei 110, Taiwan"},{"name":"AIBioMed Research Group, Taipei Medical University, Taipei 110, Taiwan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Viet-Huan","family":"Le","sequence":"additional","affiliation":[{"name":"International Ph.D. Program in Medicine, College of Medicine, Taipei Medical University, Taipei 110, Taiwan"},{"name":"AIBioMed Research Group, Taipei Medical University, Taipei 110, Taiwan"},{"name":"Department of Thoracic Surgery, Khanh Hoa General Hospital, Nha Trang City 65000, Vietnam"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6244-0883","authenticated-orcid":false,"given":"Truong Nguyen Khanh","family":"Hung","sequence":"additional","affiliation":[{"name":"Department of Orthopedic and Trauma, Cho Ray Hospital, Ho Chi Minh City 70000, Vietnam"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ngan Thi Kim","family":"Nguyen","sequence":"additional","affiliation":[{"name":"Undergraduate Program of Nutrition Science, National Taiwan Normal University, Taipei 106, Taiwan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4896-7926","authenticated-orcid":false,"given":"Nguyen Quoc Khanh","family":"Le","sequence":"additional","affiliation":[{"name":"AIBioMed Research Group, Taipei Medical University, Taipei 110, Taiwan"},{"name":"Professional Master Program in Artificial Intelligence in Medicine, College of Medicine, Taipei Medical University, Taipei 110, Taiwan"},{"name":"Research Center for Artificial Intelligence in Medicine, Taipei Medical University, Taipei 110, Taiwan"},{"name":"Translational Imaging Research Center, Taipei Medical University Hospital, Taipei 110, Taiwan"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2023,4,13]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"77","DOI":"10.5001\/omj.2011.21","article-title":"Food-drug interactions","volume":"26","author":"Bushra","year":"2011","journal-title":"Oman Med. 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