{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,6]],"date-time":"2026-04-06T07:57:56Z","timestamp":1775462276052,"version":"3.50.1"},"reference-count":50,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2026,4,6]],"date-time":"2026-04-06T00:00:00Z","timestamp":1775433600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"},{"start":{"date-parts":[[2026,4,6]],"date-time":"2026-04-06T00:00:00Z","timestamp":1775433600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"}],"funder":[{"name":"Clinical Research Funds of Shandong Medical Association in 2021-Qilu Special Fund","award":["YXH2022ZX02027"],"award-info":[{"award-number":["YXH2022ZX02027"]}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"DOI":"10.1007\/s10822-026-00777-7","type":"journal-article","created":{"date-parts":[[2026,4,6]],"date-time":"2026-04-06T05:45:18Z","timestamp":1775454318000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Repurposing acetyldigitoxin as a potential EZH2 inhibitor for non-small cell lung cancer: a computational and experimental approach"],"prefix":"10.1007","volume":"40","author":[{"given":"Xiang","family":"Ji","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xiyan","family":"Wang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ting","family":"Xiu","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Min","family":"Gao","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Degan","family":"Lu","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2026,4,6]]},"reference":[{"issue":"1","key":"777_CR1","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1038\/nrdp.2015.9","volume":"1","author":"C Gridelli","year":"2015","unstructured":"Gridelli C, Rossi A, Carbone DP, Guarize J, Karachaliou N, Mok T et al (2015) Non-small-cell lung cancer. Nat Rev Dis Primers 1(1):1\u201316","journal-title":"Nat Rev Dis Primers"},{"issue":"3","key":"777_CR2","doi-asserted-by":"publisher","first-page":"960","DOI":"10.1016\/j.gendis.2022.07.023","volume":"10","author":"H Padinharayil","year":"2023","unstructured":"Padinharayil H, Varghese J, John MC, Rajanikant GK, Wilson CM, Al-Yozbaki M et al (2023) Non-small cell lung carcinoma (NSCLC): implications on molecular pathology and advances in early diagnostics and therapeutics. Genes & Diseases 10(3):960\u2013989","journal-title":"Genes & Diseases"},{"key":"777_CR3","unstructured":"American Cancer Society. Lung cancer survival rates. 2023. Available from: https:\/\/www.cancer.org."},{"key":"777_CR4","doi-asserted-by":"crossref","unstructured":"Ahmad S DV, Vibhuti A, Pandey RP, Tripathi MK, Yadav MK. . Therapeutic protein-based vaccines. Singapore: Springer Nature Singapore. 2023 Feb 26 InProtein-based therapeutics:355\u201384.","DOI":"10.1007\/978-981-19-8249-1_13"},{"issue":"5","key":"777_CR5","doi-asserted-by":"publisher","first-page":"2494","DOI":"10.1080\/07391102.2023.2209673","volume":"42","author":"SSV Ahmad","year":"2024","unstructured":"Ahmad SSV, Gautam HK, Raza K (2024) Multisampling-based docking reveals Imidazolidinyl urea as a multitargeted inhibitor for lung cancer: an optimisation followed multi-simulation and in-vitro study. J Biomol Struct Dyn 42(5):2494\u20132511","journal-title":"J Biomol Struct Dyn"},{"issue":"3","key":"777_CR6","doi-asserted-by":"publisher","first-page":"1189","DOI":"10.1007\/s11030-023-10648-0","volume":"28","author":"SRK Ahmad","year":"2024","unstructured":"Ahmad SRK (2024) Identification of 5-nitroindazole as a multitargeted inhibitor for CDK and transferase kinase in lung cancer: a multisampling algorithm-based structural study. Mol Diversity 28(3):1189\u20131202","journal-title":"Mol Diversity"},{"issue":"1","key":"777_CR7","doi-asserted-by":"publisher","first-page":"54","DOI":"10.1186\/s13148-024-01666-2","volume":"16","author":"Y Cheng","year":"2024","unstructured":"Cheng Y, Song Z, Fang X, Tang Z (2024) Polycomb repressive complex 2 and its core component EZH2: potential targeted therapeutic strategies for head and neck squamous cell carcinoma. Clin Epigenetics 16(1):54","journal-title":"Clin Epigenetics"},{"key":"777_CR8","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1186\/s40364-018-0122-2","volume":"6","author":"L Gan","year":"2018","unstructured":"Gan L, Yang Y, Li Q, Feng Y, Liu T, Guo W (2018) Epigenetic regulation of cancer progression by EZH2: from biological insights to therapeutic potential. Biomark Res 6:1\u201310","journal-title":"Biomark Res"},{"key":"777_CR9","doi-asserted-by":"publisher","first-page":"114313","DOI":"10.1016\/j.biopha.2023.114313","volume":"160","author":"M Entezari","year":"2023","unstructured":"Entezari M, Taheriazam A, Paskeh MDA, Sabouni E, Zandieh MA, Aboutalebi M et al (2023) The pharmacological and biological importance of EZH2 signaling in lung cancer. Biomed Pharmacother 160:114313","journal-title":"Biomed Pharmacother"},{"issue":"16","key":"777_CR10","doi-asserted-by":"publisher","first-page":"7172","DOI":"10.18632\/oncotarget.2262","volume":"5","author":"S Chinaranagari","year":"2014","unstructured":"Chinaranagari S, Sharma P, Chaudhary J (2014) EZH2 dependent H3K27me3 is involved in epigenetic silencing of ID4 in prostate cancer. Oncotarget 5(16):7172","journal-title":"Oncotarget"},{"issue":"6","key":"777_CR11","doi-asserted-by":"publisher","first-page":"632","DOI":"10.1038\/nm.4092","volume":"22","author":"GP Souroullas","year":"2016","unstructured":"Souroullas GP, Jeck WR, Parker JS, Simon JM, Liu J-Y, Paulk J et al (2016) An oncogenic Ezh2 mutation induces tumors through global redistribution of histone 3 lysine 27 trimethylation. Nat Med 22(6):632\u2013640","journal-title":"Nat Med"},{"issue":"24","key":"777_CR12","doi-asserted-by":"publisher","first-page":"5449","DOI":"10.1158\/0008-5472.CAN-20-2147","volume":"80","author":"M-L Eich","year":"2020","unstructured":"Eich M-L, Athar M, Ferguson III JE, Varambally S (2020) EZH2-targeted therapies in cancer: hype or a reality. Cancer Res 80(24):5449\u20135458","journal-title":"Cancer Res"},{"issue":"23","key":"777_CR13","doi-asserted-by":"publisher","first-page":"6556","DOI":"10.1158\/1078-0432.CCR-12-3946","volume":"19","author":"C Behrens","year":"2013","unstructured":"Behrens C, Solis LM, Lin H, Yuan P, Tang X, Kadara H et al (2013) EZH2 protein expression associates with the early pathogenesis, tumor progression, and prognosis of non\u2013small cell lung carcinoma. Clin Cancer Res 19(23):6556\u20136565","journal-title":"Clin Cancer Res"},{"key":"777_CR14","doi-asserted-by":"publisher","first-page":"112532","DOI":"10.1016\/j.biopha.2021.112532","volume":"146","author":"MDA Paskeh","year":"2022","unstructured":"Paskeh MDA, Mehrabi A, Gholami MH, Zabolian A, Ranjbar E, Saleki H et al (2022) EZH2 as a new therapeutic target in brain tumors: molecular landscape, therapeutic targeting and future prospects. Biomed Pharmacother 146:112532","journal-title":"Biomed Pharmacother"},{"key":"777_CR15","doi-asserted-by":"publisher","DOI":"10.2147\/blctt.s282247","author":"C Chung","year":"2022","unstructured":"Chung C (2022) A promising future for precision epigenetic therapy for follicular and diffuse large B-cell lymphoma? Blood Lymphat Cancer Targets Ther. https:\/\/doi.org\/10.2147\/blctt.s282247","journal-title":"Blood Lymphat Cancer Targets Ther"},{"issue":"17","key":"777_CR16","doi-asserted-by":"publisher","first-page":"2127","DOI":"10.2217\/fon-2020-1244","volume":"17","author":"E Julia","year":"2021","unstructured":"Julia E, Salles G (2021) EZH2 inhibition by tazemetostat: mechanisms of action, safety and efficacy in relapsed\/refractory follicular lymphoma. Future Oncol 17(17):2127\u20132140","journal-title":"Future Oncol"},{"issue":"11","key":"777_CR17","doi-asserted-by":"publisher","first-page":"890","DOI":"10.1038\/nchembio.1084","volume":"8","author":"SK Knutson","year":"2012","unstructured":"Knutson SK, Wigle TJ, Warholic NM, Sneeringer CJ, Allain CJ, Klaus CR et al (2012) A selective inhibitor of EZH2 blocks H3K27 methylation and kills mutant lymphoma cells. Nat Chem Biol 8(11):890\u2013896","journal-title":"Nat Chem Biol"},{"issue":"19","key":"777_CR18","doi-asserted-by":"publisher","first-page":"2125","DOI":"10.1182\/blood-2017-08-804344","volume":"131","author":"M Bisserier","year":"2018","unstructured":"Bisserier M, Wajapeyee N (2018) Mechanisms of resistance to EZH2 inhibitors in diffuse large B-cell lymphomas. Blood 131(19):2125\u20132137","journal-title":"Blood"},{"issue":"2","key":"777_CR19","doi-asserted-by":"publisher","first-page":"455","DOI":"10.1002\/jcc.21334","volume":"31","author":"O Trott","year":"2010","unstructured":"Trott O, Olson AJ (2010) AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem 31(2):455\u2013461","journal-title":"J Comput Chem"},{"key":"777_CR20","unstructured":"Syst\u00e8mes D. Biovia. discovery studio modeling environment. Dassault Syst\u00e8mes Biovia: San Diego, CA, USA."},{"issue":"1-3","key":"777_CR21","doi-asserted-by":"publisher","first-page":"43","DOI":"10.1016\/0010-4655(95)00042-E","volume":"91","author":"HJ Berendsen","year":"1995","unstructured":"Berendsen HJ, van der Spoel D, van Drunen R (1995) GROMACS: a message-passing parallel molecular dynamics implementation. Comput Phys Commun 91(1\u20133):43\u201356","journal-title":"Comput Phys Commun"},{"issue":"10","key":"777_CR22","doi-asserted-by":"publisher","first-page":"6281","DOI":"10.1021\/acs.jctc.1c00645","volume":"17","author":"MS Valdes-Tresanco","year":"2021","unstructured":"Valdes-Tresanco MS, Valdes-Tresanco ME, Valiente PA, Moreno E (2021) gmx_MMPBSA: a new tool to perform end-state free energy calculations with GROMACS. J Chem Theory Comput 17(10):6281\u20136291","journal-title":"J Chem Theory Comput"},{"key":"777_CR23","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1186\/s13104-015-1000-8","volume":"8","author":"A Van Tonder","year":"2015","unstructured":"Van Tonder A, Joubert AM, Cromarty AD (2015) Limitations of the 3-(4, 5-dimethylthiazol-2-yl)-2, 5-diphenyl-2H-tetrazolium bromide (MTT) assay when compared to three commonly used cell enumeration assays. BMC Res Notes 8:1\u201310","journal-title":"BMC Res Notes"},{"issue":"7-8","key":"777_CR24","doi-asserted-by":"publisher","first-page":"598","DOI":"10.1016\/j.fitote.2008.06.007","volume":"79","author":"P Prayong","year":"2008","unstructured":"Prayong P, Barusrux S, Weerapreeyakul N (2008) Cytotoxic activity screening of some indigenous Thai plants. Fitoterapia 79(7\u20138):598\u2013601","journal-title":"Fitoterapia"},{"issue":"1","key":"777_CR25","doi-asserted-by":"publisher","first-page":"32596","DOI":"10.1038\/s41598-025-16803-x","volume":"15","author":"EM ElZayat","year":"2025","unstructured":"ElZayat EM, Hassan NM, Mahmoud R, Ibrahim E, Hassan N (2025) MOF enhances the sensitivity and selectivity of sorafenib as an anticancer drug against hepatocellular carcinoma and colorectal cancer in vitro. Sci Rep 15(1):32596","journal-title":"Sci Rep"},{"key":"777_CR26","doi-asserted-by":"publisher","first-page":"12","DOI":"10.58496\/MJAIH\/2025\/002","volume":"2025","author":"RH Hamad","year":"2025","unstructured":"Hamad RH (2025) A systematic review of artificial intelligence\u2019s function in the diagnosis of lung cancer (2018\u20132024). Mesopotamian J Artific Intell Healthcare 2025:12\u201325","journal-title":"Mesopotamian J Artific Intell Healthcare"},{"key":"777_CR27","doi-asserted-by":"publisher","first-page":"52","DOI":"10.58496\/MJAIH\/2023\/010","volume":"2023","author":"OJ Unogwu","year":"2023","unstructured":"Unogwu OJ, Ike M, Joktan OO (2023) Employing artificial intelligence methods in drug development: a new era in medicine. Mesopotamian J Artific Intelligence Healthcare 2023:52\u201356","journal-title":"Mesopotamian J Artific Intelligence Healthcare"},{"key":"777_CR28","doi-asserted-by":"crossref","unstructured":"Khandelwal R, Vagha JD, Meshram RJ, Patel A. A comprehensive review on unveiling the journey of digoxin: past, present, and future perspectives. Cureus. 2024;16(3).","DOI":"10.7759\/cureus.56755"},{"issue":"50","key":"777_CR29","doi-asserted-by":"publisher","first-page":"19579","DOI":"10.1073\/pnas.0809763105","volume":"105","author":"H Zhang","year":"2008","unstructured":"Zhang H, Qian DZ, Tan YS, Lee K, Gao P, Ren YR et al (2008) Digoxin and other cardiac glycosides inhibit HIF-1\u03b1 synthesis and block tumor growth. Proc Natl Acad Sci 105(50):19579\u201319586","journal-title":"Proc Natl Acad Sci"},{"issue":"15","key":"777_CR30","doi-asserted-by":"publisher","first-page":"8237","DOI":"10.3390\/ijms23158237","volume":"23","author":"H Lindholm","year":"2022","unstructured":"Lindholm H, Ejesk\u00e4r K, Szekeres F (2022) Digitoxin affects metabolism, ROS production and proliferation in pancreatic cancer cells differently depending on the cell phenotype. Int J Mol Sci 23(15):8237","journal-title":"Int J Mol Sci"},{"key":"777_CR31","unstructured":"DrugBank. Acetyldigitoxin. DrugBank Online; 2025 Feb,18. Available from: https:\/\/go.drugbank.com\/drugs\/DB00511."},{"issue":"4","key":"777_CR32","doi-asserted-by":"publisher","first-page":"e93928","DOI":"10.1371\/journal.pone.0093928","volume":"9","author":"Q Li","year":"2014","unstructured":"Li Q, Pogwizd SM, Prabhu SD, Zhou L (2014) Inhibiting Na+\/K+ ATPase can impair mitochondrial energetics and induce abnormal Ca2+ cycling and automaticity in guinea pig cardiomyocytes. PLoS ONE 9(4):e93928","journal-title":"PLoS ONE"},{"issue":"2","key":"777_CR33","doi-asserted-by":"publisher","first-page":"275","DOI":"10.1016\/j.canlet.2015.01.031","volume":"359","author":"J Geng","year":"2015","unstructured":"Geng J, Li X, Zhou Z, Wu C-L, Bai X, Dai M (2015) EZH2 promotes tumor progression via regulating VEGF-A\/AKT signaling in non-small cell lung cancer. Cancer Lett 359(2):275\u2013287","journal-title":"Cancer Lett"},{"key":"777_CR34","doi-asserted-by":"publisher","first-page":"109729","DOI":"10.1016\/j.cbi.2021.109729","volume":"351","author":"C Mi","year":"2022","unstructured":"Mi C, Cao X, Ma K, Wei M, Xu W, Lin Y et al (2022) Digitoxin promotes apoptosis and inhibits proliferation and migration by reducing HIF-1\u03b1 and STAT3 in KRAS mutant human colon cancer cells. Chem Biol Interact 351:109729","journal-title":"Chem Biol Interact"},{"issue":"4","key":"777_CR35","first-page":"5595","volume":"17","author":"X-S Yang","year":"2018","unstructured":"Yang X-S, Xu Z-W, Yi T-L, Xu R-C, Li J, Zhang W-B et al (2018) Ouabain suppresses the growth and migration abilities of glioma U-87MG cells through inhibiting the Akt\/mTOR signaling pathway and downregulating the expression of HIF-1\u03b1. Mol Med Rep 17(4):5595\u20135600","journal-title":"Mol Med Rep"},{"issue":"1","key":"777_CR36","doi-asserted-by":"publisher","first-page":"51","DOI":"10.1016\/j.taap.2011.10.007","volume":"258","author":"HA Elbaz","year":"2012","unstructured":"Elbaz HA, Stueckle TA, Wang H-YL, O\u2019Doherty GA, Lowry DT, Sargent LM et al (2012) Digitoxin and a synthetic monosaccharide analog inhibit cell viability in lung cancer cells. Toxicol Appl Pharmacol 258(1):51\u201360","journal-title":"Toxicol Appl Pharmacol"},{"issue":"22","key":"777_CR37","doi-asserted-by":"publisher","first-page":"2947","DOI":"10.1038\/onc.2013.229","volume":"33","author":"J Calderon-Montano","year":"2014","unstructured":"Calderon-Montano J, Burgos-Moron E, Lopez-Lazaro M (2014) The in vivo antitumor activity of cardiac glycosides in mice xenografted with human cancer cells is probably an experimental artifact. Oncogene 33(22):2947\u20132948","journal-title":"Oncogene"},{"key":"777_CR38","doi-asserted-by":"publisher","first-page":"153473542110026","DOI":"10.1177\/15347354211002662","volume":"20","author":"J-C Chou","year":"2021","unstructured":"Chou J-C, Li J-H, Chen C-C, Chen C-W, Lin H, Wang PS (2021) Inhibitory effects of digoxin and digitoxin on cell growth in human ovarian cancer cell line SKOV-3. Integr Cancer Ther 20:15347354211002662","journal-title":"Integr Cancer Ther"},{"issue":"6","key":"777_CR39","doi-asserted-by":"publisher","first-page":"953","DOI":"10.4161\/cc.27818","volume":"13","author":"S Yano","year":"2014","unstructured":"Yano S, Miwa S, Mii S, Hiroshima Y, Uehara F, Yamamoto M et al (2014) Invading cancer cells are predominantly in G0\/G1 resulting in chemoresistance demonstrated by real-time FUCCI imaging. Cell Cycle 13(6):953\u2013960","journal-title":"Cell Cycle"},{"issue":"2","key":"777_CR40","doi-asserted-by":"publisher","first-page":"562","DOI":"10.3892\/ijo.2020.5070","volume":"57","author":"H Gan","year":"2020","unstructured":"Gan H, Qi M, Chan C, Leung P, Ye G, Lei Y et al (2020) Digitoxin inhibits HeLa cell growth through the induction of G2\/M cell cycle arrest and apoptosis in vitro and in vivo. Int J Oncol 57(2):562\u2013573","journal-title":"Int J Oncol"},{"issue":"10","key":"777_CR41","doi-asserted-by":"publisher","first-page":"BSR20211056","DOI":"10.1042\/BSR20211056","volume":"41","author":"Y Wang","year":"2021","unstructured":"Wang Y, Hou Y, Hou L, Wang W, Li K, Zhang Z et al (2021) Digoxin exerts anticancer activity on human nonsmall cell lung cancer cells by blocking PI3K\/Akt pathway. Biosci Rep 41(10):BSR20211056","journal-title":"Biosci Rep"},{"issue":"2","key":"777_CR42","first-page":"2642","volume":"17","author":"S Chen","year":"2018","unstructured":"Chen S, Yao F, Xiao Q, Liu Q, Yang Y, Li X et al (2018) EZH2 inhibition sensitizes tamoxifen\u2011resistant breast cancer cells through cell cycle regulation. Mol Med Rep 17(2):2642\u20132650","journal-title":"Mol Med Rep"},{"key":"777_CR43","first-page":"1","volume":"15","author":"M M.","year":"2014","unstructured":"M. M (2014) Cyclin-dependent kinases. Genome Biol 15:1\u201310","journal-title":"Genome Biol"},{"key":"777_CR44","doi-asserted-by":"crossref","unstructured":"Tchakarska G SB. The double dealing of cyclin D1. Cell cycle. 2020 Jan;17(19(2)):163\u201378.","DOI":"10.1080\/15384101.2019.1706903"},{"issue":"1","key":"777_CR45","doi-asserted-by":"publisher","first-page":"52","DOI":"10.1080\/15384047.2018.1504723","volume":"20","author":"K Deng","year":"2019","unstructured":"Deng K, Shen J, Wang W, Li M, Li H, Chen C et al (2019) Sodium chloride (NaCl) potentiates digoxin-induced anti-tumor activity in small cell lung cancer. Cancer Biol Ther 20(1):52\u201364","journal-title":"Cancer Biol Ther"},{"issue":"2","key":"777_CR46","doi-asserted-by":"publisher","first-page":"561","DOI":"10.1021\/cb500665r","volume":"10","author":"AN Magpusao","year":"2015","unstructured":"Magpusao AN, Omolloh G, Johnson J, Gasc\u00f3n J, Peczuh MW, Fenteany G (2015) Cardiac glycoside activities link Na+\/K+ ATPase ion-transport to breast cancer cell migration via correlative SAR. ACS Chem Biol 10(2):561\u2013569","journal-title":"ACS Chem Biol"},{"issue":"8","key":"777_CR47","doi-asserted-by":"publisher","first-page":"748","DOI":"10.1038\/s41419-022-05169-x","volume":"13","author":"Y-f Wang","year":"2022","unstructured":"Wang Y-f, Yu L, Hu Z-l, Fang Y-f, Shen Y-y, Song M-f et al (2022) Regulation of CCL2 by EZH2 affects tumor-associated macrophages polarization and infiltration in breast cancer. Cell Death Dis 13(8):748","journal-title":"Cell Death Dis"},{"issue":"5","key":"777_CR48","doi-asserted-by":"publisher","first-page":"1537","DOI":"10.3390\/cancers15051537","volume":"15","author":"MO Al Khatib","year":"2023","unstructured":"Al Khatib MO, Pinton G, Moro L, Porta C (2023) Benefits and challenges of inhibiting EZH2 in malignant pleural mesothelioma. Cancers 15(5):1537","journal-title":"Cancers"},{"key":"777_CR49","volume-title":"Goodman & gilman's the pharmacological basis of therapeutics","author":"LL Brunton","year":"2018","unstructured":"Brunton LL, Knollmann BC, Hilal-Dandan R (2018) Goodman & gilman\u2019s the pharmacological basis of therapeutics. McGraw-Hill Education, New York"},{"issue":"1","key":"777_CR50","doi-asserted-by":"publisher","first-page":"33","DOI":"10.4103\/ijp.ijp_934_24","volume":"57","author":"JG Omole","year":"2025","unstructured":"Omole JG, Udom GJ, Aturamu A, Agbana RD, Aziakpono OM, Oritsemuelebi B et al (2025) Cardiac glycosides: looking beyond heart failure and atrial fibrillation. Indian J Pharmacol 57(1):33\u201347","journal-title":"Indian J Pharmacol"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-026-00777-7.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s10822-026-00777-7","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-026-00777-7.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,4,6]],"date-time":"2026-04-06T07:03:09Z","timestamp":1775458989000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s10822-026-00777-7"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,4,6]]},"references-count":50,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2026,12]]}},"alternative-id":["777"],"URL":"https:\/\/doi.org\/10.1007\/s10822-026-00777-7","relation":{},"ISSN":["1573-4951"],"issn-type":[{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,4,6]]},"assertion":[{"value":"25 April 2025","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"6 February 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"6 April 2026","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare that they have no conflict of interest.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}}],"article-number":"94"}}