{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,9]],"date-time":"2026-01-09T12:40:01Z","timestamp":1767962401128,"version":"3.49.0"},"reference-count":66,"publisher":"American Chemical Society (ACS)","issue":"9","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2010,9,27]]},"DOI":"10.1021\/ci100217k","type":"journal-article","created":{"date-parts":[[2010,8,26]],"date-time":"2010-08-26T17:43:04Z","timestamp":1282844584000},"page":"1589-1601","source":"Crossref","is-referenced-by-count":32,"title":["Molecular Docking and 3D-QSAR CoMFA Studies on Indole Inhibitors of GIIA Secreted Phospholipase A<sub>2<\/sub>"],"prefix":"10.1021","volume":"50","author":[{"given":"Varnavas D.","family":"Mouchlis","sequence":"first","affiliation":[{"name":"Laboratory of Organic Chemistry, Department of Chemistry, University of Athens, Panepistimiopolis, Athens 15771, Greece"}]},{"given":"Thomas M.","family":"Mavromoustakos","sequence":"additional","affiliation":[{"name":"Laboratory of Organic Chemistry, Department of Chemistry, University of Athens, Panepistimiopolis, Athens 15771, Greece"}]},{"given":"George","family":"Kokotos","sequence":"additional","affiliation":[{"name":"Laboratory of Organic Chemistry, Department of Chemistry, University of Athens, Panepistimiopolis, Athens 15771, Greece"}]}],"member":"316","published-online":{"date-parts":[[2010,8,26]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"49","DOI":"10.1007\/s10557-008-6132-9","volume":"23","author":"Burke J. E.","year":"2009","journal-title":"Cardiovasc. Drugs Ther."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"1246","DOI":"10.1016\/j.bbalip.2006.07.011","volume":"1761","author":"Schaloske R. H.","year":"2006","journal-title":"Biochim. Biophys. Acta"},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"1871","DOI":"10.1126\/science.294.5548.1871","volume":"294","author":"Funk C. D.","year":"2001","journal-title":"Science"},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/S0090-6980(02)00020-5","volume":"68","author":"Kudo I.","year":"2002","journal-title":"Prostaglandins Other Lipid Mediators"},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"1309","DOI":"10.1016\/j.bbalip.2006.06.003","volume":"1761","author":"Oestvang J.","year":"2006","journal-title":"Biochim. Biophys. Acta"},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"41","DOI":"10.1007\/s10557-008-6140-9","volume":"23","author":"Back M.","year":"2009","journal-title":"Cardiovasc. Drugs Ther."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"870","DOI":"10.1002\/bies.20081","volume":"26","author":"Moolenaar W. H.","year":"2004","journal-title":"Bioessays"},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"20","DOI":"10.1016\/S1388-1981(00)00106-2","volume":"1488","author":"Gelb M. H.","year":"2000","journal-title":"Biochim. Biophys. Acta"},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"3360","DOI":"10.1021\/jm7010707","volume":"51","author":"Zhou L.","year":"2008","journal-title":"J. Med. Chem."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"653","DOI":"10.1146\/annurev.bi.64.070195.003253","volume":"64","author":"Gelb M. H.","year":"1995","journal-title":"Annu. Rev. Biochem."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"495","DOI":"10.1146\/annurev.biochem.76.062405.154007","volume":"77","author":"Lambeau G.","year":"2008","journal-title":"Annu. Rev. Biochem."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"61","DOI":"10.1007\/s10557-008-6134-7","volume":"23","author":"Boyanovsky B. B.","year":"2009","journal-title":"Cardiovasc. Drugs Ther."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"1260","DOI":"10.1016\/j.bbalip.2006.08.002","volume":"1761","author":"Winget J. M.","year":"2006","journal-title":"Biochim. Biophys. Acta"},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"39823","DOI":"10.1074\/jbc.C000671200","volume":"275","author":"Gelb M. H.","year":"2000","journal-title":"J. Biol. Chem."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"59","DOI":"10.1016\/S1388-1981(00)00110-4","volume":"1488","author":"Valentin E.","year":"2000","journal-title":"Biochim. Biophys. Acta"},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"5768","DOI":"10.1016\/S0021-9258(18)83616-X","volume":"264","author":"Kramer R. M.","year":"1989","journal-title":"J. Biol. Chem."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"5335","DOI":"10.1016\/S0021-9258(18)83549-9","volume":"264","author":"Seilhamer J. J.","year":"1989","journal-title":"J. Biol. Chem."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"31195","DOI":"10.1074\/jbc.274.44.31195","volume":"274","author":"Valentin E.","year":"1999","journal-title":"J. Biol. Chem."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"13057","DOI":"10.1016\/S0021-9258(17)36794-7","volume":"269","author":"Dennis E. A.","year":"1994","journal-title":"J. Biol. Chem."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"1541","DOI":"10.1126\/science.2274785","volume":"250","author":"Scott D. L.","year":"1990","journal-title":"Science"},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"1007","DOI":"10.1126\/science.1948070","volume":"254","author":"Scott D. L.","year":"1991","journal-title":"Science"},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"79","DOI":"10.1038\/352079a0","volume":"352","author":"Wery J. P.","year":"1991","journal-title":"Nature"},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"107","DOI":"10.1007\/s10822-010-9319-7","volume":"24","author":"Mouchlis V. D.","year":"2010","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"1725","DOI":"10.1021\/ci900044j","volume":"49","author":"Li B.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"178","DOI":"10.1016\/S0167-4838(97)00041-1","volume":"1340","author":"Tomoo K.","year":"1997","journal-title":"Biochim. Biophys. Acta"},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"95","DOI":"10.1002\/(SICI)1099-1352(199603)9:2<95::AID-JMR248>3.0.CO;2-#","volume":"9","author":"Hariprasad V.","year":"1996","journal-title":"J. Mol. Recognit."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"1136","DOI":"10.1021\/jm9601617","volume":"40","author":"Ortiz A. R.","year":"1997","journal-title":"J. Med. Chem."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"2681","DOI":"10.1021\/jm00014a020","volume":"38","author":"Ortiz A. R.","year":"1995","journal-title":"J. Med. Chem."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1517\/13543770903463905","volume":"20","author":"Magrioti V.","year":"2010","journal-title":"Expert Opin. Ther. Pat."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"327","DOI":"10.1097\/MOL.0b013e32832dd4c7","volume":"20","author":"Garcia-Garcia H. M.","year":"2009","journal-title":"Curr. Opin. Lipidol."},{"key":"ref31\/cit31","first-page":"189","volume":"5","author":"Magrioti V.","year":"2006","journal-title":"Curr. Med. Chem.: Anti-Inflammatory Anti-Allergy Agents"},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"3011","DOI":"10.2174\/092986705774462860","volume":"12","author":"Reid R. C.","year":"2005","journal-title":"Curr. Med. Chem."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"1301","DOI":"10.2174\/1381612053507521","volume":"11","author":"Meyer M. C.","year":"2005","journal-title":"Curr. Pharm. Des."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"117","DOI":"10.1021\/ar00041a001","volume":"27","author":"Kuntz I. D.","year":"2002","journal-title":"Acc. Chem. Res."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"303","DOI":"10.2174\/138620709787581666","volume":"12","author":"Tuccinardi T.","year":"2009","journal-title":"Comb. Chem. High Throughput Screening"},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"409","DOI":"10.1002\/prot.10115","volume":"47","author":"Halperin I.","year":"2002","journal-title":"Proteins"},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"151","DOI":"10.1023\/A:1020155510718","volume":"16","author":"Taylor R. D.","year":"2002","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"107","DOI":"10.1016\/1074-5521(95)90283-X","volume":"2","author":"Kauvar L. M.","year":"1995","journal-title":"Chem. Biol."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"5959","DOI":"10.1021\/ja00226a005","volume":"110","author":"Cramer III R. D.","year":"1988","journal-title":"J. Am. Chem. Soc."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"1737","DOI":"10.1016\/j.bmc.2004.01.022","volume":"12","author":"Smart B. P.","year":"2004","journal-title":"Bioorg. Med. Chem."},{"key":"ref41\/cit41","unstructured":"Glide, version 5.5;Schr\u00f6dinger, LLC:New York, 2009."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"1739","DOI":"10.1021\/jm0306430","volume":"47","author":"Friesner R. A.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"1750","DOI":"10.1021\/jm030644s","volume":"47","author":"Halgren T. A.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"6177","DOI":"10.1021\/jm051256o","volume":"49","author":"Friesner R. A.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"458","DOI":"10.1038\/nsb0695-458","volume":"2","author":"Schevitz R. W.","year":"1995","journal-title":"Nat. Struct. Biol."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"3878","DOI":"10.1021\/jm960502g","volume":"39","author":"Cha S. S.","year":"1996","journal-title":"J. Med. Chem."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"181","DOI":"10.1002\/cbic.200390029","volume":"4","author":"Hansford K. A.","year":"2003","journal-title":"ChemBioChem"},{"key":"ref48\/cit48","unstructured":"Maestro, version 9.0;Schr\u00f6dinger, LLC:New York, 2009."},{"key":"ref49\/cit49","unstructured":"Schr\u00f6dinger Suite 2009 Protein Preparation Wizard, Epik version 2.0, Impact version 5.5, Prime version 2.1;Schr\u00f6dinger, LLC:New York, 2009."},{"key":"ref50\/cit50","unstructured":"Epik, version 2.0;Schr\u00f6dinger, LLC:New York, 2009."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"681","DOI":"10.1007\/s10822-007-9133-z","volume":"21","author":"Shelley J. C.","year":"2007","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref52\/cit52","unstructured":"MacroModel, version 9.7;Schr\u00f6dinger, LLC:New York, 2009."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"6474","DOI":"10.1021\/jp003919d","volume":"105","author":"Kaminski G. A.","year":"2001","journal-title":"J. Phys. Chem. B"},{"key":"ref54\/cit54","first-page":"35","volume":"16","author":"Polak E.","year":"1969","journal-title":"Rev. Fr. Informat. Recherche Operationelle Ser. Rouge"},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"6127","DOI":"10.1021\/ja00172a038","volume":"112","author":"Still W. C.","year":"1990","journal-title":"J. Am. Chem. Soc."},{"key":"ref56\/cit56","unstructured":"LigPrep, version 2.3;Schr\u00f6dinger, LLC:New York, 2009."},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"425","DOI":"10.1023\/A:1007996124545","volume":"11","author":"Eldridge M. D.","year":"1997","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"3219","DOI":"10.1016\/0040-4020(80)80168-2","volume":"36","author":"Gasteiger J.","year":"1980","journal-title":"Tetrahedron"},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1021\/je60033a020","volume":"12","author":"Purcell W. P.","year":"1967","journal-title":"J. Chem. Eng. Data"},{"key":"ref60\/cit60","unstructured":"SYBYL\/QSAR and COMFA, version 8.0;Tripos Inc.:St. Louis, MO, 2007."},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"982","DOI":"10.1002\/jcc.540100804","volume":"10","author":"Clark M.","year":"1989","journal-title":"J. Comput. Chem."},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"111","DOI":"10.1111\/j.2517-6161.1974.tb00994.x","volume":"36","author":"Stone M.","year":"1974","journal-title":"J. Roy. Stat. Soc. B Stat. Meth."},{"key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"18","DOI":"10.1002\/qsar.19880070105","volume":"7","author":"Cramer R. D.","year":"1988","journal-title":"Quant. Struct.-Act. Relat."},{"key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"655","DOI":"10.1080\/01621459.1996.10476934","volume":"91","author":"Shao J.","year":"1996","journal-title":"J. Am. Stat. Assoc."},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"23","DOI":"10.1126\/science.3892686","volume":"229","author":"Burley S. K.","year":"1985","journal-title":"Science"},{"key":"ref66\/cit66","doi-asserted-by":"crossref","first-page":"837","DOI":"10.1016\/0022-2836(91)90271-7","volume":"218","author":"Hunter C. A.","year":"1991","journal-title":"J. Mol. Biol."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci100217k","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,2,25]],"date-time":"2025-02-25T03:35:31Z","timestamp":1740454531000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci100217k"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2010,8,26]]},"references-count":66,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2010,9,27]]}},"alternative-id":["10.1021\/ci100217k"],"URL":"https:\/\/doi.org\/10.1021\/ci100217k","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2010,8,26]]}}}