{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T11:49:25Z","timestamp":1791978565766,"version":"4.4.0"},"reference-count":492,"publisher":"American Chemical Society (ACS)","issue":"19","license":[{"start":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T00:00:00Z","timestamp":1788220800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T00:00:00Z","timestamp":1788220800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T00:00:00Z","timestamp":1788220800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,10,14]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Peptide-based therapeutics are gaining popularity as next-generation drugs because of their potent bioactivity, high specificity, and broad applications in immunomodulatory, antiviral, anticancer, and antimicrobial therapy. Membrane-active peptides (MAPs) are particularly promising, yet poor solubility, stability, pharmacokinetics, manufacturing complexity, and limited delivery options have restricted their clinical translation. This review focuses on computational approaches developed to address these challenges at the peptide-design stage and bridge the gap between preclinical promise and clinical utility. The goal here is to provide a broad overview of tools for in silico MAP design, prediction of functional structural ensembles and physicochemical properties, structure\u2013function relationships, drug-target interactions, and formulation strategies for in vivo delivery. These approaches span bioinformatics, molecular dynamics and molecular modeling, and emerging artificial intelligence and machine learning platforms, including hybrid computational-experimental strategies, chemical modification and conjugation, and nanotechnology-based delivery systems. These tools are improving key peptide\u2013drug properties, including plasma stability, target specificity, efficacy, and delivery. Continued advances in computational design may enable MAPs to address challenging diseases, engage traditionally undruggable targets, and translate their substantial therapeutic potential into clinically effective treatments.<\/jats:p>","DOI":"10.1021\/acs.chemrev.6c00100","type":"journal-article","created":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T12:08:50Z","timestamp":1788437330000},"page":"10662-10702","source":"Crossref","is-referenced-by-count":0,"title":["Computational\nPlatforms for Membrane-Active Peptide\nTherapeutic Design"],"prefix":"10.1021","volume":"126","author":[{"ORCID":"https:\/\/orcid.org\/0009-0005-5438-1667","authenticated-orcid":true,"given":"Bing","family":"Zan","sequence":"first","affiliation":[{"name":"Shanghai Jiao Tong University , , No. 800 Dongchuan Road , ,","place":["Shanghai, China, 200240"]},{"name":"Shanghai Jiao Tong University , , No. 800 Dongchuan Road , ,","place":["Shanghai, China, 200240"]},{"name":"King\u2019s College London , , ,","place":["London, U.K., SE1 1DB"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7695-5215","authenticated-orcid":true,"given":"Charles H.","family":"Chen","sequence":"additional","affiliation":[{"name":"Massachusetts Institute of Technology , , , ,","place":["Cambridge, Massachusetts, United States, 02139"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mehwish","family":"Sabha","sequence":"additional","affiliation":[{"name":"King\u2019s College London , , ,","place":["London, U.K., SE1 1DB"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ke","family":"Wu","sequence":"additional","affiliation":[{"name":"King\u2019s College London , , ,","place":["London, U.K., SE1 1DB"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mahnoor","family":"Kadri","sequence":"additional","affiliation":[{"name":"King\u2019s College London , , ,","place":["London, U.K., SE1 1DB"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0007-3808-8713","authenticated-orcid":true,"given":"Oluebube","family":"Nwajiaku","sequence":"additional","affiliation":[{"name":"King\u2019s College London , , ,","place":["London, U.K., SE1 1DB"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1655-2833","authenticated-orcid":true,"given":"Dominique","family":"de Jong-Hoogland","sequence":"additional","affiliation":[{"name":"King\u2019s College London , , ,","place":["London, U.K., SE1 1DB"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0937-6963","authenticated-orcid":true,"given":"Jakob P.","family":"Ulmschneider","sequence":"additional","affiliation":[{"name":"Shanghai Jiao Tong University , , No. 800 Dongchuan Road , ,","place":["Shanghai, China, 200240"]},{"name":"Shanghai Jiao Tong University , , No. 800 Dongchuan Road , ,","place":["Shanghai, China, 200240"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8103-0516","authenticated-orcid":true,"given":"Martin B.","family":"Ulmschneider","sequence":"additional","affiliation":[{"name":"King\u2019s College London , , ,","place":["London, U.K., SE1 1DB"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,1]]},"reference":[{"key":"2026101407065803000_cit1","doi-asserted-by":"publisher","first-page":"1449","DOI":"10.3390\/cells14181449","article-title":"Sequence-based protein-protein interaction\nprediction and its applications in drug discovery","volume":"14","author":"Charih","year":"2025","journal-title":"Cells"},{"key":"2026101407065803000_cit2","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijpharm.2025.125555","article-title":"Focus on therapeutic\npeptides and their delivery","volume":"675","author":"Rosson","year":"2025","journal-title":"Int. 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Chem."},{"issue":"1","key":"2026101407065803000_cit4","doi-asserted-by":"publisher","first-page":"48","DOI":"10.1038\/s41392-022-00904-4","article-title":"Therapeutic\npeptides: current applications and future directions","volume":"7","author":"Wang","year":"2022","journal-title":"Signal Transduct Target Ther"},{"key":"2026101407065803000_cit5","doi-asserted-by":"publisher","first-page":"122","DOI":"10.1016\/j.drudis.2014.10.003","article-title":"Peptide therapeutics: Current status\nand future directions","volume":"20","author":"Fosgerau","year":"2015","journal-title":"Drug Discovery Today"},{"issue":"8","key":"2026101407065803000_cit6","doi-asserted-by":"publisher","DOI":"10.1002\/mco2.70287","article-title":"Peptide Drug:\nDesign and Clinical Applications","volume":"6","author":"Han","year":"2025","journal-title":"MedComm (2020)"},{"issue":"30","key":"2026101407065803000_cit7","doi-asserted-by":"publisher","first-page":"10511","DOI":"10.1073\/pnas.0502013102","article-title":"Rational\ncombinatorial design of\npore-forming \u03b2-sheet peptides","volume":"102","author":"Rausch","year":"2005","journal-title":"Proc. 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