{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,17]],"date-time":"2026-05-17T06:48:34Z","timestamp":1779000514130,"version":"3.51.4"},"reference-count":25,"publisher":"Springer Science and Business Media LLC","issue":"3","license":[{"start":{"date-parts":[[2022,6,30]],"date-time":"2022-06-30T00:00:00Z","timestamp":1656547200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2022,6,30]],"date-time":"2022-06-30T00:00:00Z","timestamp":1656547200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"funder":[{"name":"Sub-project of the National Ministry of Health Major New Drug Creation Science and Technology Major Project","award":["NO. 2014ZX09509001001"],"award-info":[{"award-number":["NO. 2014ZX09509001001"]}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Mol Divers"],"published-print":{"date-parts":[[2023,6]]},"DOI":"10.1007\/s11030-022-10467-9","type":"journal-article","created":{"date-parts":[[2022,6,30]],"date-time":"2022-06-30T20:02:44Z","timestamp":1656619364000},"page":"1053-1066","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Identification of potential matrix metalloproteinase-2 inhibitors from natural products through advanced machine learning-based cheminformatics approaches"],"prefix":"10.1007","volume":"27","author":[{"given":"Ruoqi","family":"Yang","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Guiping","family":"Zhao","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Bin","family":"Cheng","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Bin","family":"Yan","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2022,6,30]]},"reference":[{"key":"10467_CR1","doi-asserted-by":"publisher","first-page":"2223","DOI":"10.1016\/j.bmc.2007.01.011","volume":"15","author":"RP Verma","year":"2007","unstructured":"Verma RP, Hansch C (2007) Matrix metalloproteinases (MMPs): chemical\u2013biological functions and (Q)SARs. Bioorgan Med Chem 15:2223\u20132268. https:\/\/doi.org\/10.1016\/j.bmc.2007.01.011","journal-title":"Bioorgan Med Chem"},{"key":"10467_CR2","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/bs.pmbts.2017.02.005","volume":"147","author":"N Cui","year":"2017","unstructured":"Cui N, Hu M, Khalil RA (2017) Biochemical and biological attributes of matrix metalloproteinases. Prog Mol Biol Transl 147:1\u201373. https:\/\/doi.org\/10.1016\/bs.pmbts.2017.02.005","journal-title":"Prog Mol Biol Transl"},{"key":"10467_CR3","doi-asserted-by":"publisher","first-page":"2571","DOI":"10.1016\/j.bbagen.2014.03.007","volume":"1840","author":"L Nissinen","year":"2014","unstructured":"Nissinen L, K\u00e4h\u00e4ri V (2014) Matrix metalloproteinases in inflammation. BBA-Gen Subjects 1840:2571\u20132580. https:\/\/doi.org\/10.1016\/j.bbagen.2014.03.007","journal-title":"BBA-Gen Subjects"},{"key":"10467_CR4","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.gene.2014.01.068","volume":"540","author":"A Mezentsev","year":"2014","unstructured":"Mezentsev A, Nikolaev A, Bruskin S (2014) Matrix metalloproteinases and their role in psoriasis. Genes-Basel 540:1\u201310. https:\/\/doi.org\/10.1016\/j.gene.2014.01.068","journal-title":"Genes-Basel"},{"key":"10467_CR5","doi-asserted-by":"publisher","first-page":"339","DOI":"10.1016\/bs.pmbts.2017.03.004","volume":"148","author":"AM Knapinska","year":"2017","unstructured":"Knapinska AM, Estrada C, Fields GB (2017) The roles of matrix metalloproteinases in pancreatic cancer. Prog Mol Biol Transl 148:339\u2013354. https:\/\/doi.org\/10.1016\/bs.pmbts.2017.03.004","journal-title":"Prog Mol Biol Transl"},{"key":"10467_CR6","doi-asserted-by":"publisher","first-page":"255","DOI":"10.1080\/02688697.2018.1427213","volume":"32","author":"VS Alg","year":"2018","unstructured":"Alg VS, Ke X, Grieve J et al (2018) Association of functional MMP-2 gene variant with intracranial aneurysms: case-control genetic association study and meta-analysis. Brit J Neurosurg 32:255\u2013259. https:\/\/doi.org\/10.1080\/02688697.2018.1427213","journal-title":"Brit J Neurosurg"},{"key":"10467_CR7","doi-asserted-by":"publisher","first-page":"1279","DOI":"10.1097\/01.PRS.0000081462.40448.49","volume":"112","author":"D Ulrich","year":"2003","unstructured":"Ulrich D, Hrynyschyn K, Pallua N (2003) Matrix metalloproteinases and tissue inhibitors of metalloproteinases in sera and tissue of patients with Dupuytren\u2019 s disease. Plast Reconstr Surg 112:1279\u20131286. https:\/\/doi.org\/10.1097\/01.PRS.0000081462.40448.49","journal-title":"Plast Reconstr Surg"},{"key":"10467_CR8","doi-asserted-by":"publisher","first-page":"8","DOI":"10.1016\/j.phrs.2017.05.002","volume":"122","author":"SA Amin","year":"2017","unstructured":"Amin SA, Adhikari N, Jha T (2017) Is dual inhibition of metalloenzymes HDAC-8 and MMP-2 a potential pharmacological target to combat hematological malignancies? Pharmacol Res 122:8\u201319. https:\/\/doi.org\/10.1016\/j.phrs.2017.05.002","journal-title":"Pharmacol Res"},{"key":"10467_CR9","doi-asserted-by":"publisher","first-page":"2360","DOI":"10.1002\/tox.22449","volume":"32","author":"C Huang","year":"2017","unstructured":"Huang C, Teng Y, Lu F et al (2017) \u03b2-mangostin suppresses human hepatocellular carcinoma cell invasion through inhibition of MMP-2 and MMP-9 expression and activating the ERK and JNK pathways. Environ Toxicol 32:2360\u20132370. https:\/\/doi.org\/10.1002\/tox.22449","journal-title":"Environ Toxicol"},{"key":"10467_CR10","doi-asserted-by":"publisher","first-page":"113","DOI":"10.1016\/bs.apha.2019.07.001","volume":"87","author":"DJ Newman","year":"2020","unstructured":"Newman DJ (2020) Modern traditional Chinese medicine: identifying, defining and usage of TCM components. Adv Pharmacol 87:113\u2013158. https:\/\/doi.org\/10.1016\/bs.apha.2019.07.001","journal-title":"Adv Pharmacol"},{"key":"10467_CR11","doi-asserted-by":"publisher","first-page":"763","DOI":"10.1007\/s11655-016-2738-0","volume":"23","author":"S Liu","year":"2017","unstructured":"Liu S, Xu X, Xu J et al (2017) Multi-drug resistant uropathogenic Escherichia coli and its treatment by Chinese medicine. Chin J Integr Med 23:763\u2013769. https:\/\/doi.org\/10.1007\/s11655-016-2738-0","journal-title":"Chin J Integr Med"},{"key":"10467_CR12","doi-asserted-by":"publisher","first-page":"29","DOI":"10.3390\/foods10010029","volume":"10","author":"R Leuci","year":"2021","unstructured":"Leuci R, Brunetti L, Poliseno V et al (2021) Natural compounds for the prevention and treatment of cardiovascular and neurodegenerative diseases. Foods 10:29. https:\/\/doi.org\/10.3390\/foods10010029","journal-title":"Foods"},{"key":"10467_CR13","doi-asserted-by":"publisher","first-page":"1235","DOI":"10.1208\/s12248-017-0093-5","volume":"19","author":"Y Bian","year":"2017","unstructured":"Bian Y, Feng Z, Yang P et al (2017) integrated in silico fragment-based drug design: case study with allosteric modulators on metabotropic glutamate receptor 5. AAPS J 19:1235\u20131248. https:\/\/doi.org\/10.1208\/s12248-017-0093-5","journal-title":"AAPS J"},{"key":"10467_CR14","doi-asserted-by":"publisher","first-page":"1553","DOI":"10.1007\/s11030-021-10245-z","volume":"25","author":"C Herrera-Acevedo","year":"2021","unstructured":"Herrera-Acevedo C, Perdomo-Madrigal C, Herrera-Acevedo K et al (2021) Machine learning models to select potential inhibitors of acetylcholinesterase activity from SistematX: a natural products database. Mol Divers 25:1553\u20131568. https:\/\/doi.org\/10.1007\/s11030-021-10245-z","journal-title":"Mol Divers"},{"key":"10467_CR15","doi-asserted-by":"publisher","first-page":"11191","DOI":"10.3390\/ijms222011191","volume":"22","author":"MA Islam","year":"2021","unstructured":"Islam MA, Rallabandi VPS, Mohammed S et al (2021) Screening of \u03b21- and \u03b22-adrenergic receptor modulators through advanced pharmacoinformatics and machine learning approaches. Int J Mol Sci 22:11191. https:\/\/doi.org\/10.3390\/ijms222011191","journal-title":"Int J Mol Sci"},{"key":"10467_CR16","doi-asserted-by":"publisher","first-page":"9","DOI":"10.1186\/s13321-017-0195-1","volume":"9","author":"E Fern\u00e1ndez-de Gortari","year":"2017","unstructured":"Fern\u00e1ndez-de Gortari E, Garc\u00eda-Jacas CR, Martinez-Mayorga K et al (2017) Database fingerprint (DFP): an approach to represent molecular databases. J Cheminform 9:9. https:\/\/doi.org\/10.1186\/s13321-017-0195-1","journal-title":"J Cheminform"},{"key":"10467_CR17","doi-asserted-by":"publisher","first-page":"505","DOI":"10.1016\/j.jmgm.2007.03.003","volume":"26","author":"H Lin","year":"2007","unstructured":"Lin H, Han L, Yap C et al (2007) Prediction of factor Xa inhibitors by machine learning methods. J Mol Graph 26:505\u2013518. https:\/\/doi.org\/10.1016\/j.jmgm.2007.03.003","journal-title":"J Mol Graph"},{"key":"10467_CR18","doi-asserted-by":"publisher","first-page":"2825","DOI":"10.5555\/1953048.2078195","volume":"12","author":"F Pedregosa","year":"2011","unstructured":"Pedregosa F, Varoquaux G, Gramfort A et al (2011) Scikit-learn: machine learning in python. J Mach Learn Res 12:2825\u20132830. https:\/\/doi.org\/10.5555\/1953048.2078195","journal-title":"J Mach Learn Res"},{"key":"10467_CR19","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21334","author":"O Trott","year":"2009","unstructured":"Trott O, Olson AJ (2009) AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem. https:\/\/doi.org\/10.1002\/jcc.21334","journal-title":"J Comput Chem"},{"key":"10467_CR20","doi-asserted-by":"publisher","first-page":"2785","DOI":"10.1002\/jcc.21256","volume":"30","author":"GM Morris","year":"2009","unstructured":"Morris GM, Huey R, Lindstrom W et al (2009) AutoDock4 and AutoDockTools4: automated docking with selective receptor flexibility. J Comput Chem 30:2785\u20132791. https:\/\/doi.org\/10.1002\/jcc.21256","journal-title":"J Comput Chem"},{"key":"10467_CR21","doi-asserted-by":"publisher","first-page":"W443","DOI":"10.1093\/nar\/gkv315","volume":"43","author":"S Salentin","year":"2015","unstructured":"Salentin S, Schreiber S, Haupt VJ et al (2015) PLIP: fully automated protein\u2013ligand interaction profiler. Nucl Acids Res 43:W443\u2013W447. https:\/\/doi.org\/10.1093\/nar\/gkv315","journal-title":"Nucl Acids Res"},{"key":"10467_CR22","doi-asserted-by":"publisher","unstructured":"Yuan S, Chan HCS, Hu Z (2017) Using PyMOL as a platform for computational drug design. Wiley interdisciplinary reviews. Wires Comput Mol Sci. https:\/\/doi.org\/10.1002\/wcms.1298","DOI":"10.1002\/wcms.1298"},{"key":"10467_CR23","doi-asserted-by":"publisher","first-page":"845","DOI":"10.1093\/bioinformatics\/btt055","volume":"29","author":"S Pronk","year":"2013","unstructured":"Pronk S, P\u00e1ll S, Schulz R et al (2013) GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit. Bioinformatics 29:845\u2013854. https:\/\/doi.org\/10.1093\/bioinformatics\/btt055","journal-title":"Bioinformatics"},{"key":"10467_CR24","doi-asserted-by":"publisher","first-page":"755","DOI":"10.1016\/j.jmgm.2006.06.005","volume":"25","author":"P Gramatica","year":"2007","unstructured":"Gramatica P, Giani E, Papa E (2007) Statistical external validation and consensus modeling: a QSPR case study for Koc prediction. J Mol Graph Model 25:755\u2013766. https:\/\/doi.org\/10.1016\/j.jmgm.2006.06.005","journal-title":"J Mol Graph Model"},{"key":"10467_CR25","doi-asserted-by":"publisher","first-page":"773","DOI":"10.1016\/j.drudis.2018.11.014","volume":"24","author":"KK Mak","year":"2019","unstructured":"Mak KK, Pichika MR (2019) Artificial intelligence in drug development: present status and future prospects. Drug Discov Today 24:773\u2013780. https:\/\/doi.org\/10.1016\/j.drudis.2018.11.014","journal-title":"Drug Discov Today"}],"container-title":["Molecular Diversity"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s11030-022-10467-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s11030-022-10467-9\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s11030-022-10467-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,6,16]],"date-time":"2023-06-16T15:14:00Z","timestamp":1686928440000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s11030-022-10467-9"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,6,30]]},"references-count":25,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2023,6]]}},"alternative-id":["10467"],"URL":"https:\/\/doi.org\/10.1007\/s11030-022-10467-9","relation":{},"ISSN":["1381-1991","1573-501X"],"issn-type":[{"value":"1381-1991","type":"print"},{"value":"1573-501X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,6,30]]},"assertion":[{"value":"20 March 2022","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"20 May 2022","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"30 June 2022","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 no conflict of interest.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}}]}}