{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,18]],"date-time":"2026-06-18T20:57:28Z","timestamp":1781816248177,"version":"3.54.5"},"reference-count":49,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100004846","name":"Beijing University of Chinese Medicine","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100004846","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Computational Biology and Chemistry"],"published-print":{"date-parts":[[2026,10]]},"DOI":"10.1016\/j.compbiolchem.2026.109118","type":"journal-article","created":{"date-parts":[[2026,5,12]],"date-time":"2026-05-12T10:03:45Z","timestamp":1778580225000},"page":"109118","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":0,"special_numbering":"P1","title":["A multi-dimensional computational screening strategy for rapid identification of active components from traditional chinese medicine: Validation and application in Liangdi decoction against endometriosis"],"prefix":"10.1016","volume":"124","author":[{"given":"Xueyang","family":"Ren","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wanzhu","family":"Wang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Weiyu","family":"Chen","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Haojia","family":"Zhang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Juan","family":"Qin","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jianling","family":"Yao","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yu","family":"Cao","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Letian","family":"Ying","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yuqing","family":"Yang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yongqi","family":"Yang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xinru","family":"Wu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jiaqian","family":"Xing","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lingzi","family":"Wu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qingqing","family":"Song","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gaimei","family":"She","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"issue":"42","key":"10.1016\/j.compbiolchem.2026.109118_bib1","doi-asserted-by":"crossref","first-page":"23629","DOI":"10.1039\/C8RA01854E","article-title":"Design and virtual screening of novel fluoroquinolone analogs as effective mutant DNA GyrA inhibitors against urinary tract infection-causing fluoroquinolone resistant Escherichia coli","volume":"8","author":"Balasubramaniyan","year":"2018","journal-title":"RSC Adv."},{"key":"10.1016\/j.compbiolchem.2026.109118_bib2","doi-asserted-by":"crossref","first-page":"145","DOI":"10.1007\/978-1-4939-0659-8_7","article-title":"The endocrinology of the menstrual cycle","volume":"1154","author":"Barbieri","year":"2014","journal-title":"Methods Mol. Biol."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109118_bib3","doi-asserted-by":"crossref","first-page":"5","DOI":"10.1023\/A:1010933404324","article-title":"Random forests","volume":"45","author":"Breiman","year":"2001","journal-title":"Mach. Learn"},{"key":"10.1016\/j.compbiolchem.2026.109118_bib4","series-title":"Chemometrics for pattern recognition","author":"Brereton","year":"2009"},{"issue":"6","key":"10.1016\/j.compbiolchem.2026.109118_bib5","doi-asserted-by":"crossref","first-page":"3060","DOI":"10.1002\/ptr.8196","article-title":"Phytoestrogens: chemistry, potential health benefits, and their medicinal importance","volume":"38","author":"Chavda","year":"2024","journal-title":"Phytother. Res."},{"key":"10.1016\/j.compbiolchem.2026.109118_bib6","doi-asserted-by":"crossref","first-page":"193","DOI":"10.1016\/j.jep.2016.01.037","article-title":"Ophiopogon japonicus--A phytochemical, ethnomedicinal and pharmacological review","volume":"181","author":"Chen","year":"2016","journal-title":"J. Ethnopharmacol."},{"issue":"20","key":"10.1016\/j.compbiolchem.2026.109118_bib7","first-page":"4486","article-title":"Identification of compounds in Lycii Cortex by UPLC-LTQ-Orbitrap-MS","volume":"44","author":"Chen","year":"2019","journal-title":"China J. Chin. Mater. Med."},{"issue":"12","key":"10.1016\/j.compbiolchem.2026.109118_bib8","first-page":"2822","article-title":"Identification on chemical constituents of aqueous extract of Scrophulariae Radix by UPLC-LTQ-Orbitrap HRMS combined with cleavage pathways","volume":"50","author":"Chen","year":"2019","journal-title":"Chin. Tradit. Herb. Drugs"},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109118_bib9","doi-asserted-by":"crossref","first-page":"247","DOI":"10.1186\/s13065-024-01362-5","article-title":"Docking\u2011based virtual screening of BRD4 (BD1) inhibitors: assessment of docking methods, scoring functions and in silico molecular properties","volume":"18","author":"Dong","year":"2024","journal-title":"BMC Chem."},{"key":"10.1016\/j.compbiolchem.2026.109118_bib10","unstructured":"Dorogush, A.V., Ershov, V., Gulin, A., 2018. CatBoost: gradient boosting with categorical features support. https:\/\/doi.org\/10.48550\/arXiv.1810.11363."},{"issue":"21","key":"10.1016\/j.compbiolchem.2026.109118_bib11","doi-asserted-by":"crossref","first-page":"15965","DOI":"10.3390\/ijms242115965","article-title":"Gonadotropin-releasing hormone receptor (GnRHR) and hypogonadotropic hypogonadism","volume":"24","author":"Fanis","year":"2023","journal-title":"Int. J. Mol. Sci."},{"issue":"W1","key":"10.1016\/j.compbiolchem.2026.109118_bib12","doi-asserted-by":"crossref","first-page":"W422","DOI":"10.1093\/nar\/gkae236","article-title":"ADMETlab 3.0: an updated comprehensive online ADMET prediction platform enhanced with broader coverage, improved performance, API functionality and decision support","volume":"52","author":"Fu","year":"2024","journal-title":"Nucleic Acids Res"},{"key":"10.1016\/j.compbiolchem.2026.109118_bib13","series-title":"Fu Qingzhu Nuke","author":"Fu","year":"2019"},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109118_bib14","doi-asserted-by":"crossref","first-page":"62","DOI":"10.1016\/j.bbrc.2010.06.033","article-title":"Salidroside induces cell-cycle arrest and apoptosis in human breast cancer cells","volume":"398","author":"Hu","year":"2010","journal-title":"Biochem. Biophys. Res. Commun."},{"issue":"4","key":"10.1016\/j.compbiolchem.2026.109118_bib15","doi-asserted-by":"crossref","first-page":"928","DOI":"10.1007\/s12161-011-9331-0","article-title":"Classification of Chinese soybean paste by Fourier transform near-infrared (FT-NIR) spectroscopy and different supervised pattern recognition","volume":"5","author":"Jiang","year":"2012","journal-title":"Food Anal. Methods"},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109118_bib16","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1007\/s00213-022-06296-1","article-title":"Estradiol-dependent hypocretinergic\/orexinergic behaviors throughout the estrous cycle","volume":"240","author":"Kim","year":"2023","journal-title":"Psychopharmacol"},{"key":"10.1016\/j.compbiolchem.2026.109118_bib17","doi-asserted-by":"crossref","DOI":"10.1016\/j.jnutbio.2022.109250","article-title":"Estrogenic flavonoids and their molecular mechanisms of action","volume":"114","author":"Kiyama","year":"2023","journal-title":"J. Nutr. Biochem"},{"key":"10.1016\/j.compbiolchem.2026.109118_bib18","doi-asserted-by":"crossref","DOI":"10.1016\/j.phrs.2026.108172","article-title":"Isoginkgetin protects against degeneration of ALS motor neurons via regulating the GSK-3\u03b2-TFEB signaling axis","volume":"227","author":"Li","year":"2026","journal-title":"Pharmacol. Res."},{"issue":"16","key":"10.1016\/j.compbiolchem.2026.109118_bib19","first-page":"152","article-title":"Professor Wang Ziyu's experience in treating endometriosis disease from \u201cblood stasis\u201d","volume":"21","author":"Li","year":"2024","journal-title":"China Med. Her."},{"issue":"38","key":"10.1016\/j.compbiolchem.2026.109118_bib20","doi-asserted-by":"crossref","first-page":"7704","DOI":"10.1039\/D5AY00772K","article-title":"Novel multitarget-labeled molecular networking for exploring pharmacodynamic compounds of traditional Chinese medicine formulae: a case study of Zhu-Ling decoction","volume":"17","author":"Li","year":"2025","journal-title":"Anal. Methods"},{"issue":"1-3","key":"10.1016\/j.compbiolchem.2026.109118_bib21","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/S0169-409X(00)00129-0","article-title":"Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings","volume":"46","author":"Lipinski","year":"2001","journal-title":"Adv. Drug Deliv. Rev."},{"issue":"Pt B","key":"10.1016\/j.compbiolchem.2026.109118_bib22","article-title":"Screening and prioritizing substances in groundwater in the Beijing-Tianjin-Hebei region of the north China plain based on exposure and hazard assessments","volume":"423","author":"Liu","year":"2022","journal-title":"J. Hazard. Mater."},{"issue":"21","key":"10.1016\/j.compbiolchem.2026.109118_bib23","doi-asserted-by":"crossref","first-page":"6752","DOI":"10.1021\/jm901241e","article-title":"Escape from flatland: increasing saturation as an approach to improving clinical success","volume":"52","author":"Lovering","year":"2009","journal-title":"J. Med. Chem."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109118_bib24","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1186\/s13020-023-00741-9","article-title":"Machine learning in TCM with natural products and molecules: current status and future perspectives","volume":"18","author":"Ma","year":"2023","journal-title":"Chin. Med."},{"issue":"15","key":"10.1016\/j.compbiolchem.2026.109118_bib25","doi-asserted-by":"crossref","first-page":"3822","DOI":"10.3390\/ijms20153822","article-title":"Progesterone and estrogen signaling in the endometrium: what goes wrong in endometriosis?","volume":"20","author":"Marquardt","year":"2019","journal-title":"Int. J. Mol. Sci."},{"key":"10.1016\/j.compbiolchem.2026.109118_bib26","series-title":"LightGBM: A highly efficient gradient boosting decision tree","author":"Meng","year":"2017"},{"issue":"28","key":"10.1016\/j.compbiolchem.2026.109118_bib27","doi-asserted-by":"crossref","first-page":"30364","DOI":"10.1021\/acsomega.4c01250","article-title":"Impact of Some Natural and Artificial Sweeteners Consumption on Different Hormonal Levels and Inflammatory Cytokines in Male Rats: In Vivo and In Silico Studies","volume":"9","author":"Mohammed","year":"2024","journal-title":"ACS Omega"},{"key":"10.1016\/j.compbiolchem.2026.109118_bib28","doi-asserted-by":"crossref","first-page":"106","DOI":"10.1016\/j.jsbmb.2015.10.002","article-title":"The neuroendocrine genesis of polycystic ovary syndrome: a role for arcuate nucleus GABA neurons","volume":"160","author":"Moore","year":"2016","journal-title":"J. Steroid Biochem. Mol. Biol."},{"issue":"2","key":"10.1016\/j.compbiolchem.2026.109118_bib29","doi-asserted-by":"crossref","first-page":"445","DOI":"10.1016\/S0377-2217(03)00020-1","article-title":"Compromise solution by MCDM methods: A comparative analysis of VIKOR and TOPSIS","volume":"156","author":"Opricovic","year":"2004","journal-title":"Eur. J. Oper. Res."},{"key":"10.1016\/j.compbiolchem.2026.109118_bib30","doi-asserted-by":"crossref","first-page":"241","DOI":"10.1016\/j.csbj.2019.12.006","article-title":"Machine learning applications in drug development","volume":"18","author":"R\u00e9da","year":"2020","journal-title":"Comput. Struct. Biotechnol. J."},{"issue":"02","key":"10.1016\/j.compbiolchem.2026.109118_bib31","first-page":"268","article-title":"Qualitative analysis of major constituents of raw and processed Paeonia lactiflora by UHPLC-Q-TOF-MS\/MS","volume":"14","author":"Ren","year":"2019","journal-title":"World Chin. Med."},{"issue":"4","key":"10.1016\/j.compbiolchem.2026.109118_bib32","article-title":"Gonadotropin-releasing hormone (GnRH)\/GnRH receptors and their role in the treatment of endometriosis","volume":"15","author":"Resta","year":"2023","journal-title":"Cureus"},{"issue":"4","key":"10.1016\/j.compbiolchem.2026.109118_bib33","doi-asserted-by":"crossref","first-page":"489","DOI":"10.1016\/j.drudis.2014.01.007","article-title":"How drug-like are 'ugly' drugs: do drug-likeness metrics predict ADME behaviour in humans?","volume":"19","author":"Ritchie","year":"2014","journal-title":"Drug Discov. Today"},{"key":"10.1016\/j.compbiolchem.2026.109118_bib34","doi-asserted-by":"crossref","DOI":"10.12688\/f1000research.14817.1","article-title":"Endometriosis: Advances and controversies in classification, pathogenesis, diagnosis, and treatment","volume":"8","author":"Rolla","year":"2019","journal-title":"F1000Res"},{"issue":"11","key":"10.1016\/j.compbiolchem.2026.109118_bib35","doi-asserted-by":"crossref","first-page":"2807","DOI":"10.1016\/j.cell.2021.04.041","article-title":"Endometriosis: etiology, pathobiology, and therapeutic prospects","volume":"184","author":"Saunders","year":"2021","journal-title":"Cell"},{"key":"10.1016\/j.compbiolchem.2026.109118_bib36","doi-asserted-by":"crossref","DOI":"10.1016\/j.biotechadv.2020.107576","article-title":"Biotransformation of dietary phytoestrogens by gut microbes: a review on bidirectional interaction between phytoestrogen metabolism and gut microbiota","volume":"43","author":"Seyed Hameed","year":"2020","journal-title":"Biotechnol. Adv."},{"key":"10.1016\/j.compbiolchem.2026.109118_bib37","doi-asserted-by":"crossref","first-page":"189","DOI":"10.1016\/j.chroma.2016.02.033","article-title":"Home-made online hyphenation of pressurized liquid extraction, turbulent flow chromatography, and high performance liquid chromatography, Cistanche deserticola as a case study","volume":"1438","author":"Song","year":"2016","journal-title":"J. Chromatogr. A"},{"issue":"2","key":"10.1016\/j.compbiolchem.2026.109118_bib38","doi-asserted-by":"crossref","DOI":"10.48130\/targetome-0026-0013","article-title":"HerbSyner_Finder: a network community-based model for identifying synergistic combinations from herbal medicines and complex systems","volume":"2","author":"Wang","year":"2026","journal-title":"Targetome"},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109118_bib39","doi-asserted-by":"crossref","first-page":"36","DOI":"10.1016\/S1872-2040(13)60622-2","article-title":"Determination of nucleosides in Escherichia coli by rapid resolution liquid chromatography-tandem quadrupole mass spectrometry","volume":"41","author":"Xie","year":"2013","journal-title":"Chin. J. Anal. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109118_bib40","doi-asserted-by":"crossref","first-page":"154","DOI":"10.1016\/j.chroma.2013.07.023","volume":"1304","author":"Xu","year":"2013","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.compbiolchem.2026.109118_bib41","doi-asserted-by":"crossref","DOI":"10.1016\/j.foodchem.2021.131306","article-title":"\u03b1-glucosidase inhibitors from brown rice bound phenolics extracts (BRBPE): Identification and mechanism","volume":"372","author":"Ye","year":"2022","journal-title":"Food Chem."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109118_bib42","doi-asserted-by":"crossref","first-page":"8","DOI":"10.1186\/s13020-024-01056-z","article-title":"Network pharmacology: a crucial approach in traditional Chinese medicine research","volume":"20","author":"Zhai","year":"2025","journal-title":"Chin. Med."},{"issue":"05","key":"10.1016\/j.compbiolchem.2026.109118_bib43","first-page":"1104","article-title":"Analysis of chemical constituents in fresh, dried and prepared Rehmanniae Radix by UPLC\/ESI-Q-TOF MS","volume":"38","author":"Zhang","year":"2016","journal-title":"Chin. Tradit. Pat. Med."},{"key":"10.1016\/j.compbiolchem.2026.109118_bib44","article-title":"Inhibition of PHD3 by salidroside promotes neovascularization through cell-cell communications mediated by muscle-secreted angiogenic factors","volume":"7","author":"Zhang","year":"2017","journal-title":"Sci. Rep."},{"key":"10.1016\/j.compbiolchem.2026.109118_bib45","first-page":"40","article-title":"Antifertility effects of caffeic acid and ferulic acid","volume":"01","author":"Zhang","year":"1991","journal-title":"Chin. J. Reprod. Contracept."},{"issue":"3","key":"10.1016\/j.compbiolchem.2026.109118_bib46","doi-asserted-by":"crossref","first-page":"415","DOI":"10.7150\/ijms.79516","article-title":"Bioinformatics-based analysis of the roles of sex hormone receptors in endometriosis development","volume":"20","author":"Zhao","year":"2023","journal-title":"Int. J. Med. Sci."},{"key":"10.1016\/j.compbiolchem.2026.109118_bib47","first-page":"1","article-title":"A study on the effects of caffeic acid on estrogen and progesterone receptors","volume":"05","author":"Zheng","year":"1988","journal-title":"Chin. J. Mod. Appl. Pharm."},{"issue":"27","key":"10.1016\/j.compbiolchem.2026.109118_bib48","doi-asserted-by":"crossref","first-page":"29637","DOI":"10.1021\/acsomega.5c03239","article-title":"Application and cross-validation of a high-throughput SPR method for characterizing covalent binding ligands","volume":"10","author":"Zhou","year":"2025","journal-title":"ACS Omega"},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109118_bib49","doi-asserted-by":"crossref","first-page":"9","DOI":"10.1038\/s41572-018-0008-5","article-title":"Endometriosis","volume":"4","author":"Zondervan","year":"2018","journal-title":"Nat. Rev. Dis. Prim."}],"container-title":["Computational Biology and Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126002434?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126002434?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,6,18]],"date-time":"2026-06-18T20:23:04Z","timestamp":1781814184000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1476927126002434"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10]]},"references-count":49,"alternative-id":["S1476927126002434"],"URL":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.109118","relation":{},"ISSN":["1476-9271"],"issn-type":[{"value":"1476-9271","type":"print"}],"subject":[],"published":{"date-parts":[[2026,10]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"A multi-dimensional computational screening strategy for rapid identification of active components from traditional chinese medicine: Validation and application in Liangdi decoction against endometriosis","name":"articletitle","label":"Article Title"},{"value":"Computational Biology and Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.109118","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 Elsevier Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"109118"}}