{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,19]],"date-time":"2025-10-19T00:18:33Z","timestamp":1760833113003,"version":"build-2065373602"},"reference-count":37,"publisher":"Elsevier BV","issue":"21","license":[{"start":{"date-parts":[[2020,11,1]],"date-time":"2020-11-01T00:00:00Z","timestamp":1604188800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2020,11,1]],"date-time":"2020-11-01T00:00:00Z","timestamp":1604188800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Bioorganic &amp; Medicinal Chemistry Letters"],"published-print":{"date-parts":[[2020,11]]},"DOI":"10.1016\/j.bmcl.2020.127460","type":"journal-article","created":{"date-parts":[[2020,8,2]],"date-time":"2020-08-02T18:07:24Z","timestamp":1596391644000},"page":"127460","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":2,"title":["Identification of free fatty acid receptor 2 agonists using virtual screening"],"prefix":"10.1016","volume":"30","author":[{"given":"James I.","family":"Fells","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xi","family":"Ai","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Adam","family":"Weinglass","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wen","family":"Feng","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ying","family":"Lei","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Michael","family":"Finley","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hamid R.","family":"Hoveyda","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Graeme L.","family":"Fraser","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Michelle","family":"Machacek","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"key":"10.1016\/j.bmcl.2020.127460_b0005","doi-asserted-by":"crossref","first-page":"101","DOI":"10.1007\/164_2016_45","article-title":"Key questions for translation of FFA receptors: from pharmacology to medicines","volume":"236","author":"Suckow","year":"2017","journal-title":"Handb Exp Pharmacol"},{"key":"10.1016\/j.bmcl.2020.127460_b0010","article-title":"G protein-coupled receptors not currently in the spotlight: free fatty acid receptor 2 and GPR35","author":"Milligan","year":"2017","journal-title":"Br J Pharmacol"},{"issue":"1","key":"10.1016\/j.bmcl.2020.127460_b0015","doi-asserted-by":"crossref","first-page":"146","DOI":"10.1111\/j.1476-5381.2009.00421.x","article-title":"Agonism and allosterism: the pharmacology of the free fatty acid receptors FFA2 and FFA3","volume":"158","author":"Milligan","year":"2009","journal-title":"Br J Pharmacol"},{"issue":"4","key":"10.1016\/j.bmcl.2020.127460_b0020","doi-asserted-by":"crossref","first-page":"226","DOI":"10.1016\/j.tips.2013.02.002","article-title":"GPR43\/FFA2: physiopathological relevance and therapeutic prospects","volume":"34","author":"Bindels","year":"2013","journal-title":"Trends Pharmacol Sci"},{"issue":"9","key":"10.1016\/j.bmcl.2020.127460_b0025","doi-asserted-by":"crossref","first-page":"1505","DOI":"10.1007\/s12272-012-0900-6","article-title":"A novel therapeutic target, GPR43; where it stands in drug discovery","volume":"35","author":"Kim","year":"2012","journal-title":"Arch Pharm Res"},{"issue":"Suppl 2","key":"10.1016\/j.bmcl.2020.127460_b0030","first-page":"251","article-title":"Roles of short-chain fatty acids receptors, GPR41 and GPR43 on colonic functions","volume":"59","author":"Tazoe","year":"2008","journal-title":"J Physiol Pharmacol"},{"key":"10.1016\/j.bmcl.2020.127460_b0035","doi-asserted-by":"crossref","first-page":"111","DOI":"10.3389\/fendo.2012.00111","article-title":"Short-chain free fatty acid receptors FFA2\/GPR43 and FFA3\/GPR41 as new potential therapeutic targets","volume":"3","author":"Ulven","year":"2012","journal-title":"Front Endocrinol (Lausanne)"},{"issue":"5","key":"10.1016\/j.bmcl.2020.127460_b0040","doi-asserted-by":"crossref","first-page":"871","DOI":"10.1016\/j.immuni.2019.09.014","article-title":"Metabolite-sensing receptor Ffar2 regulates colonic group 3 innate lymphoid cells and gut immunity","volume":"51","author":"Chun","year":"2019","journal-title":"Immunity"},{"issue":"5","key":"10.1016\/j.bmcl.2020.127460_b0045","doi-asserted-by":"crossref","first-page":"1359","DOI":"10.1053\/j.gastro.2019.12.027","article-title":"Expression of free fatty acid receptor 2 by dendritic cells prevents their expression of interleukin 27 and is required for maintenance of mucosal barrier and immune response against colorectal tumors in mice","volume":"158","author":"Lavoie","year":"2020","journal-title":"Gastroenterology"},{"issue":"23","key":"10.1016\/j.bmcl.2020.127460_b0050","doi-asserted-by":"crossref","first-page":"10044","DOI":"10.1021\/jm5012885","article-title":"Discovery and optimization of an azetidine chemical series as a free fatty acid receptor 2 (FFA2) antagonist: from hit to clinic","volume":"57","author":"Pizzonero","year":"2014","journal-title":"J Med Chem"},{"issue":"6","key":"10.1016\/j.bmcl.2020.127460_b0055","doi-asserted-by":"crossref","first-page":"1599","DOI":"10.1124\/mol.108.049536","article-title":"Identification and functional characterization of allosteric agonists for the G protein-coupled receptor FFA2","volume":"74","author":"Lee","year":"2008","journal-title":"Mol Pharmacol"},{"issue":"2","key":"10.1016\/j.bmcl.2020.127460_b0060","doi-asserted-by":"crossref","first-page":"493","DOI":"10.1016\/j.bmcl.2009.11.112","article-title":"The first synthetic agonists of FFA2: discovery and SAR of phenylacetamides as allosteric modulators","volume":"20","author":"Wang","year":"2010","journal-title":"Bioorg Med Chem Lett"},{"issue":"12","key":"10.1016\/j.bmcl.2020.127460_b0065","doi-asserted-by":"crossref","first-page":"10628","DOI":"10.1074\/jbc.M110.210872","article-title":"Selective orthosteric free fatty acid receptor 2 (FFA2) agonists: identification of the structural and chemical requirements for selective activation of FFA2 versus FFA3","volume":"286","author":"Schmidt","year":"2011","journal-title":"J Biol Chem"},{"issue":"21","key":"10.1016\/j.bmcl.2020.127460_b0070","doi-asserted-by":"crossref","first-page":"9534","DOI":"10.1021\/acs.jmedchem.8b00855","article-title":"Discovery of a potent thiazolidine free fatty acid receptor 2 agonist with favorable pharmacokinetic properties","volume":"61","author":"Hansen","year":"2018","journal-title":"J Med Chem"},{"issue":"18","key":"10.1016\/j.bmcl.2020.127460_b0075","doi-asserted-by":"crossref","first-page":"5169","DOI":"10.1016\/j.bmc.2018.09.015","article-title":"N-Thiazolylamide-based free fatty-acid 2 receptor agonists: discovery, lead optimization and demonstration of off-target effect in a diabetes model","volume":"26","author":"Hoveyda","year":"2018","journal-title":"Bioorg Med Chem"},{"issue":"36","key":"10.1016\/j.bmcl.2020.127460_b0080","doi-asserted-by":"crossref","first-page":"18915","DOI":"10.1074\/jbc.M116.736157","article-title":"A novel allosteric activator of free fatty acid 2 receptor displays unique Gi-functional bias","volume":"291","author":"Bolognini","year":"2016","journal-title":"J Biol Chem"},{"issue":"3","key":"10.1016\/j.bmcl.2020.127460_b0085","doi-asserted-by":"crossref","first-page":"196","DOI":"10.1002\/cpch.27","article-title":"Overview of methods and strategies for conducting virtual small molecule screening","volume":"9","author":"Fradera","year":"2017","journal-title":"Curr Protoc Chem Biol"},{"issue":"5","key":"10.1016\/j.bmcl.2020.127460_b0090","doi-asserted-by":"crossref","first-page":"1395","DOI":"10.1021\/ci0100144","article-title":"Protocols for bridging the peptide to nonpeptide gap in topological similarity searches","volume":"41","author":"Sheridan","year":"2001","journal-title":"J Chem Inf Comput Sci"},{"issue":"2","key":"10.1016\/j.bmcl.2020.127460_b0095","doi-asserted-by":"crossref","first-page":"488","DOI":"10.1021\/ci600426e","article-title":"Evaluating virtual screening methods: good and bad metrics for the \u201cearly recognition\u201d problem","volume":"47","author":"Truchon","year":"2007","journal-title":"J Chem Inf Model"},{"issue":"1","key":"10.1016\/j.bmcl.2020.127460_b0100","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1021\/ci200412p","article-title":"Ligand and decoy sets for docking to G protein-coupled receptors","volume":"52","author":"Gatica","year":"2012","journal-title":"J Chem Inf Model"},{"issue":"23","key":"10.1016\/j.bmcl.2020.127460_b0105","doi-asserted-by":"crossref","first-page":"6789","DOI":"10.1021\/jm0608356","article-title":"Benchmarking sets for molecular docking","volume":"49","author":"Huang","year":"2006","journal-title":"J Med Chem"},{"key":"10.1016\/j.bmcl.2020.127460_b0110","unstructured":"Hoveyda H, Zoute L, Schils D, et al., Compounds, pharmaceutical composition and methods for use in treating metabolic disorders. PCT application WO078949, priority date: November 27, 2013."},{"key":"10.1016\/j.bmcl.2020.127460_b0115","unstructured":"Hoveyda H, Parcq J, Schils D, Pyrrolidine or thiazolidine carboxylic acid derivatives, pharmaceutical composition and methods for use in treating metabolic disorders as agonists of G-protein coupled receptor 43 (GPR43. PCT application WO073376, priority date: December 18, 2009."},{"key":"10.1016\/j.bmcl.2020.127460_b0120","unstructured":"Molecular Operating Environment (MOE), C. C. G. U., 1010 Sherbooke St. West, Suite #910, Montreal, QC, Canada, H3A 2R7; 2017."},{"issue":"3434","key":"10.1016\/j.bmcl.2020.127460_b0125","doi-asserted-by":"crossref","first-page":"1115","DOI":"10.1126\/science.132.3434.1115","article-title":"A computer program for classifying plants","volume":"132","author":"Rogers","year":"1960","journal-title":"Science"},{"issue":"24","key":"10.1016\/j.bmcl.2020.127460_b0130","doi-asserted-by":"crossref","first-page":"17296","DOI":"10.1074\/jbc.M113.455337","article-title":"Defining the molecular basis for the first potent and selective orthosteric agonists of the FFA2 free fatty acid receptor","volume":"288","author":"Hudson","year":"2013","journal-title":"J Biol Chem"},{"key":"10.1016\/j.bmcl.2020.127460_b0135","doi-asserted-by":"crossref","first-page":"57","DOI":"10.1007\/164_2016_52","article-title":"Application of GPCR structures for modelling of free fatty acid receptors","volume":"236","author":"Tikhonova","year":"2017","journal-title":"Handb Exp Pharmacol"},{"key":"10.1016\/j.bmcl.2020.127460_b0140","doi-asserted-by":"crossref","first-page":"16","DOI":"10.1186\/s12900-015-0044-2","article-title":"Free fatty acid receptors: structural models and elucidation of ligand binding interactions","volume":"15","author":"Tikhonova","year":"2015","journal-title":"BMC Struct Biol"},{"issue":"7516","key":"10.1016\/j.bmcl.2020.127460_b0145","doi-asserted-by":"crossref","first-page":"124","DOI":"10.1038\/nature13494","article-title":"High-resolution structure of the human GPR40 receptor bound to allosteric agonist TAK-875","volume":"513","author":"Srivastava","year":"2014","journal-title":"Nature"},{"issue":"12","key":"10.1016\/j.bmcl.2020.127460_b0150","doi-asserted-by":"crossref","first-page":"2119","DOI":"10.1021\/ci100285f","article-title":"Ligand-steered modeling and docking: a benchmarking study in class A G-protein-coupled receptors","volume":"50","author":"Phatak","year":"2010","journal-title":"J Chem Inf Model"},{"issue":"4","key":"10.1016\/j.bmcl.2020.127460_b0155","doi-asserted-by":"crossref","first-page":"821","DOI":"10.1021\/ci4000147","article-title":"Structure-based virtual screening of MT2 melatonin receptor: influence of template choice and structural refinement","volume":"53","author":"Pala","year":"2013","journal-title":"J Chem Inf Model"},{"key":"10.1016\/j.bmcl.2020.127460_b0160","unstructured":"Schr\u00f6dinger Release 2017-3: Glide, S., LLC, New York, NY,; 2017."},{"issue":"1","key":"10.1016\/j.bmcl.2020.127460_b0165","doi-asserted-by":"crossref","first-page":"74","DOI":"10.1021\/jm0603365","article-title":"Comparison of shape-matching and docking as virtual screening tools","volume":"50","author":"Hawkins","year":"2007","journal-title":"J Med Chem"},{"key":"10.1016\/j.bmcl.2020.127460_b0170","unstructured":"ROCS 3.2.2.2: OpenEye Scientific Software, S. F., NM."},{"key":"10.1016\/j.bmcl.2020.127460_b0175","unstructured":"EON 2.2.0.5: OpenEye Scientific Software, S. F., NM. http:\/\/www.eyesopen.com."},{"issue":"11","key":"10.1016\/j.bmcl.2020.127460_b0180","doi-asserted-by":"crossref","first-page":"2919","DOI":"10.1021\/ci300314k","article-title":"Conformer generation with OMEGA: learning from the data set and the analysis of failures","volume":"52","author":"Hawkins","year":"2012","journal-title":"J Chem Inf Model"},{"key":"10.1016\/j.bmcl.2020.127460_b0185","unstructured":"OMEGA 2.5.1.4: OpenEye Scientific Software, S. F., NM. http:\/\/www.eyesopen.com. Hawkins, P.C.D.; Skillman, A.G.; Warren, G.L.; Ellingson, B.A.; Stahl, M.T."}],"container-title":["Bioorganic &amp; Medicinal Chemistry Letters"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0960894X20305710?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0960894X20305710?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,10,18]],"date-time":"2025-10-18T07:35:17Z","timestamp":1760772917000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0960894X20305710"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,11]]},"references-count":37,"journal-issue":{"issue":"21","published-print":{"date-parts":[[2020,11]]}},"alternative-id":["S0960894X20305710"],"URL":"https:\/\/doi.org\/10.1016\/j.bmcl.2020.127460","relation":{},"ISSN":["0960-894X"],"issn-type":[{"type":"print","value":"0960-894X"}],"subject":[],"published":{"date-parts":[[2020,11]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Identification of free fatty acid receptor 2 agonists using virtual screening","name":"articletitle","label":"Article Title"},{"value":"Bioorganic & Medicinal Chemistry Letters","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.bmcl.2020.127460","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2020 Elsevier Ltd. All rights reserved.","name":"copyright","label":"Copyright"}],"article-number":"127460"}}