{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,27]],"date-time":"2026-04-27T19:09:11Z","timestamp":1777316951171,"version":"3.51.4"},"reference-count":66,"publisher":"American Chemical Society (ACS)","issue":"2","license":[{"start":{"date-parts":[[2016,1,2]],"date-time":"2016-01-02T00:00:00Z","timestamp":1451692800000},"content-version":"vor","delay-in-days":338,"URL":"http:\/\/pubs.acs.org\/page\/policy\/authorchoice_termsofuse.html"}],"funder":[{"DOI":"10.13039\/100000052","name":"NIH Office of the Director","doi-asserted-by":"publisher","award":["DP2-OD007237"],"award-info":[{"award-number":["DP2-OD007237"]}],"id":[{"id":"10.13039\/100000052","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003200","name":"Kementerian Sains, Teknologi dan Inovasi","doi-asserted-by":"publisher","award":["09-05-IFN-MEB 004"],"award-info":[{"award-number":["09-05-IFN-MEB 004"]}],"id":[{"id":"10.13039\/501100003200","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2015,2,23]]},"DOI":"10.1021\/ci500405g","type":"journal-article","created":{"date-parts":[[2015,1,2]],"date-time":"2015-01-02T16:20:49Z","timestamp":1420215649000},"page":"308-316","source":"Crossref","is-referenced-by-count":45,"title":["A Virtual Screening Approach For Identifying Plants with Anti H5N1 Neuraminidase Activity"],"prefix":"10.1021","volume":"55","author":[{"given":"Nur Kusaira Khairul","family":"Ikram","sequence":"first","affiliation":[{"name":"Malaysian Institute of Pharmaceuticals and Nutraceuticals, Ministry of Science, Technology and Innovation, Jalan Bukit Gambir, 11800, Penang, Malaysia"},{"name":"Pharmaceutical Design and\rSimulation Laboratory (PhDs), School of Pharmaceutical Sciences, Universiti Sains Malaysia, 11800, Penang, Malaysia"}]},{"given":"Jacob D.","family":"Durrant","sequence":"additional","affiliation":[{"name":"Department of Chemistry & Biochemistry and the National Biomedical Computation Resource, University of California\u2014San Diego, La Jolla, California 92093-0340, United States"}]},{"given":"Muchtaridi","family":"Muchtaridi","sequence":"additional","affiliation":[{"name":"Pharmaceutical Design and\rSimulation Laboratory (PhDs), School of Pharmaceutical Sciences, Universiti Sains Malaysia, 11800, Penang, Malaysia"},{"name":"School of Pharmaceutical\rSciences, Universiti Sains Malaysia, 11800, Penang, Malaysia"}]},{"given":"Ayunni Salihah","family":"Zalaludin","sequence":"additional","affiliation":[{"name":"Malaysian Institute of Pharmaceuticals and Nutraceuticals, Ministry of Science, Technology and Innovation, Jalan Bukit Gambir, 11800, Penang, Malaysia"}]},{"given":"Neny","family":"Purwitasari","sequence":"additional","affiliation":[{"name":"School of Pharmaceutical\rSciences, Universiti Sains Malaysia, 11800, Penang, Malaysia"}]},{"given":"Nornisah","family":"Mohamed","sequence":"additional","affiliation":[{"name":"School of Pharmaceutical\rSciences, Universiti Sains Malaysia, 11800, Penang, Malaysia"}]},{"given":"Aisyah Saad Abdul","family":"Rahim","sequence":"additional","affiliation":[{"name":"School of Pharmaceutical\rSciences, Universiti Sains Malaysia, 11800, Penang, Malaysia"}]},{"given":"Chan Kit","family":"Lam","sequence":"additional","affiliation":[{"name":"School of Pharmaceutical\rSciences, Universiti Sains Malaysia, 11800, Penang, Malaysia"}]},{"given":"Yahaya M.","family":"Normi","sequence":"additional","affiliation":[{"name":"Department of Cell and Molecular Biology,\rFaculty of Biotechnology and Biomolecular Sciences, Universiti Putra Malaysia, 43400 Serdang, Selangor, Malaysia"}]},{"given":"Noorsaadah Abd","family":"Rahman","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Universiti Malaya, 50603, Kuala Lumpur, Malaysia"}]},{"given":"Rommie E.","family":"Amaro","sequence":"additional","affiliation":[{"name":"Department of Chemistry & Biochemistry and the National Biomedical Computation Resource, University of California\u2014San Diego, La Jolla, California 92093-0340, United States"}]},{"given":"Habibah A","family":"Wahab","sequence":"additional","affiliation":[{"name":"Malaysian Institute of Pharmaceuticals and Nutraceuticals, Ministry of Science, Technology and Innovation, Jalan Bukit Gambir, 11800, Penang, Malaysia"},{"name":"Pharmaceutical Design and\rSimulation Laboratory (PhDs), School of Pharmaceutical Sciences, Universiti Sains Malaysia, 11800, Penang, Malaysia"},{"name":"School of Pharmaceutical\rSciences, Universiti Sains Malaysia, 11800, Penang, Malaysia"}]}],"member":"316","published-online":{"date-parts":[[2015,1,29]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"3","DOI":"10.3201\/eid1201.051024","volume":"12","author":"Webster R. G.","year":"2006","journal-title":"Emerging Infect. Dis"},{"key":"ref2\/cit2","first-page":"189","volume-title":"Antiviral Strategies, Handbook of Experimental 111 Pharmacology","author":"Itzstein M. V.","year":"2009"},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"1687","DOI":"10.1002\/pro.5560031007","volume":"3","author":"Colman P. M.","year":"1994","journal-title":"Protein Sci."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"697","DOI":"10.1021\/jm00298a027","volume":"13","author":"Haskell T. H.","year":"1970","journal-title":"J. Med. Chem."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"113","DOI":"10.2174\/092986707779313444","volume":"14","author":"Gong J. Z.","year":"2007","journal-title":"Curr. Med. Chem."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"827","DOI":"10.1016\/S0140-6736(99)11433-8","volume":"355","author":"Gubareva L. V.","year":"2000","journal-title":"Lancet"},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"49","DOI":"10.1002\/j.1460-2075.1992.tb05026.x","volume":"11","author":"Burmeister W. P.","year":"1992","journal-title":"EMBO J."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"967","DOI":"10.1038\/nrd2400","volume":"6","author":"von Itzstein M.","year":"2007","journal-title":"Nat. Rev. Drug Discovery"},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"1015","DOI":"10.1038\/nrd2175","volume":"5","author":"De Clercq E.","year":"2006","journal-title":"Nat. Rev. Drug Discovery"},{"key":"ref10\/cit10","first-page":"495","volume":"330","author":"Coombes R. U.","year":"2005","journal-title":"BMJ"},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"650","DOI":"10.1016\/S1473-3099(08)70232-9","volume":"8","author":"Jennings L. C.","year":"2008","journal-title":"Lancet Infect. Dis."},{"key":"ref12\/cit12","first-page":"187","volume":"6","author":"Kamali A.","year":"2013","journal-title":"Infect. Drug Resist."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"2605","DOI":"10.1056\/NEJMoa0903810","volume":"360","author":"Dawood F. S.","year":"2009","journal-title":"N. Engl. J. Med."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"552","DOI":"10.3201\/eid1504.181280","volume":"15","author":"Meijer A.","year":"2009","journal-title":"Emerging Infect. Dis."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"953","DOI":"10.1056\/NEJMp0900648","volume":"360","author":"Moscona A.","year":"2009","journal-title":"N. Engl. J. Med."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"2667","DOI":"10.1056\/NEJMoa054512","volume":"353","author":"de Jong M. D.","year":"2005","journal-title":"N. Engl. J. Med."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"413","DOI":"10.1098\/rstb.2005.1800","volume":"361","author":"Blundell T. L.","year":"2006","journal-title":"Philos. Trans. R. Soc., B"},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"4312","DOI":"10.1016\/j.bmcl.2014.07.010","volume":"24","author":"Rakers C.","year":"2014","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"5885","DOI":"10.2174\/092986712804143358","volume":"19","author":"Shan Y. Y.","year":"2012","journal-title":"Curr. Med. Chem."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"1527","DOI":"10.1002\/cmdc.201200155","volume":"7","author":"Feng E. G.","year":"2012","journal-title":"ChemMedChem."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"255","DOI":"10.2174\/157340911798260304","volume":"7","author":"Dave K.","year":"2011","journal-title":"Curr. Comput.-Aided Drug Des."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"2804","DOI":"10.1021\/jm301538e","volume":"56","author":"Wang J. Z.","year":"2013","journal-title":"J. Med. Chem."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"1272","DOI":"10.1021\/ct300899n","volume":"9","author":"Gkeka P.","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"894","DOI":"10.1016\/j.drudis.2008.07.004","volume":"13","author":"Harvey A. L.","year":"2008","journal-title":"Drug Discovery Today"},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"1415","DOI":"10.4155\/fmc.09.113","volume":"1","author":"Newman D. J.","year":"2009","journal-title":"Future Med. Chem."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"11","DOI":"10.1016\/0166-3542(94)00062-D","volume":"26","author":"Nagai T.","year":"1995","journal-title":"Antiviral Res."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"11","DOI":"10.1039\/C1NP00053E","volume":"29","author":"Grienke U.","year":"2012","journal-title":"Nat. Prod. Rep."},{"key":"ref28\/cit28","volume-title":"Nature Based Drug Discovery (Nadi) & Its Application to Novel Neuraminidase Inhibitors Identification by Virtual Screening, Pharmacophore Modelling and Mapping of Malaysian Medicinal Plants","author":"Wahab H. A.","year":"2009"},{"key":"ref29\/cit29","volume-title":"Natural Compounds as Drugs","author":"Petersen F. D.","year":"2008"},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"1513","DOI":"10.3390\/molecules14041513","volume":"14","author":"Ogungbe I. V.","year":"2009","journal-title":"Molecules"},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"817","DOI":"10.1007\/s00044-009-9233-5","volume":"19","author":"Phosrithong N.","year":"2010","journal-title":"Med. Chem. Res."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"6681","DOI":"10.1021\/jm049504o","volume":"47","author":"Li C.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"842","DOI":"10.1021\/jm701494b","volume":"51","author":"Rollinger J. M.","year":"2008","journal-title":"J. Med. Chem."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"337","DOI":"10.1016\/j.ddtec.2004.11.007","volume":"1","author":"Lipinski C. A.","year":"2004","journal-title":"Drug Discovery Today: Technol."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"D198","DOI":"10.1093\/nar\/gkl999","volume":"35","author":"Liu T.","year":"2007","journal-title":"Nucleic Acids Res."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"130","DOI":"10.1093\/bioinformatics\/18.1.130","volume":"18","author":"Chen X.","year":"2002","journal-title":"Bioinformatics"},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"591","DOI":"10.1007\/s10822-010-9349-1","volume":"24","author":"Greenwood J. R.","year":"2010","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref38\/cit38","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":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"11225","DOI":"10.1021\/ja9621760","volume":"118","author":"Jorgensen W. L.","year":"1996","journal-title":"J. Am. Chem. Soc."},{"key":"ref40\/cit40","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":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"447","DOI":"10.1016\/j.str.2005.01.010","volume":"13","author":"Sanner M. F.","year":"2005","journal-title":"Structure"},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"45","DOI":"10.1038\/nature05114","volume":"443","author":"Russell R. J.","year":"2006","journal-title":"Nature"},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"1639","DOI":"10.1002\/(SICI)1096-987X(19981115)19:14<1639::AID-JCC10>3.0.CO;2-B","volume":"19","author":"Morris G. M.","year":"1998","journal-title":"J. Comput. Chem."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"765","DOI":"10.1021\/ja00315a051","volume":"106","author":"Weiner S. J.","year":"1984","journal-title":"J. Am. Chem. Soc."},{"key":"ref45\/cit45","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":"ref46\/cit46","unstructured":"Morris, G. M.; Goodsell, D. S.; Huey, R.; Hart, W. E.; Halliday, S.; Belew, R.; Olson, A. J.Autodock: Automated Docking of Flexible Ligands to Receptors, version 3.0.5;Scripps Research Institute:San Diego, California, 2001."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"287","DOI":"10.1016\/0003-2697(79)90362-2","volume":"94","author":"Potier M.","year":"1979","journal-title":"Anal. Biochem."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"550","DOI":"10.1038\/nprot.2006.77","volume":"1","author":"Feng B. Y.","year":"2006","journal-title":"Nat. Protoc."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"6258","DOI":"10.1016\/j.bmc.2010.07.033","volume":"18","author":"Ryu H. W.","year":"2010","journal-title":"Bioorg. Med. Chem."},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"1047","DOI":"10.1002\/ptr.2730","volume":"23","author":"Obolskiy D.","year":"2009","journal-title":"Phytother. Res."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"3227","DOI":"10.1016\/j.fct.2008.07.024","volume":"46","author":"Pedraza-Chaverri J.","year":"2008","journal-title":"Food Chem. Toxicol."},{"key":"ref52\/cit52","unstructured":"Lian, G. E. C.; Rahmani, M. B.Available fromhttp:\/\/km.upm.edu.my\/kmportalweb\/infox\/assetDetailAction.action?execute=view&assetId=000001421&actionFlg=alllist."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"2744","DOI":"10.1016\/j.bmc.2009.02.042","volume":"17","author":"Ryu Y. B.","year":"2009","journal-title":"Bioorg. Med. Chem."},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"2385","DOI":"10.1021\/jm061317y","volume":"50","author":"Feng B. Y.","year":"2007","journal-title":"J. Med. Chem."},{"key":"ref55\/cit55","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":"ref56\/cit56","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":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"888","DOI":"10.1016\/j.jmgm.2011.01.004","volume":"29","author":"Durrant J. D.","year":"2011","journal-title":"J. Mol. Graphics Modell."},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"1710","DOI":"10.1093\/bioinformatics\/btl150","volume":"22","author":"Stierand K.","year":"2006","journal-title":"Bioinformatics"},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"540","DOI":"10.1021\/ml100164p","volume":"1","author":"Stierand K.","year":"2010","journal-title":"Acs. Med. Chem. Lett."},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","volume":"14","author":"Humphrey W.","year":"1996","journal-title":"J. Mol. Graphics"},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"388","DOI":"10.1038\/ncomms1390","volume":"2","author":"Amaro R. E.","year":"2011","journal-title":"Nat. Commun."},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"1551","DOI":"10.1038\/srep01551","volume":"3","author":"Wu Y.","year":"2013","journal-title":"Sci. Rep."},{"key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"1445","DOI":"10.1007\/s00044-010-9375-5","volume":"20","author":"Sharma A.","year":"2011","journal-title":"Med. Chem. Res."},{"key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"1188","DOI":"10.1248\/bpb.32.1188","volume":"32","author":"Saha R. K.","year":"2009","journal-title":"Biol. Pharm. Bull."},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"335","DOI":"10.1002\/ptr.1892","volume":"20","author":"Wang X. Y.","year":"2006","journal-title":"Phytother. Res."},{"key":"ref66\/cit66","doi-asserted-by":"crossref","first-page":"5912","DOI":"10.1021\/jm050362n","volume":"49","author":"Warren G. L.","year":"2006","journal-title":"J. Med. Chem."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci500405g","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,23]],"date-time":"2023-04-23T07:14:02Z","timestamp":1682234042000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci500405g"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2015,1,29]]},"references-count":66,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2015,2,23]]}},"alternative-id":["10.1021\/ci500405g"],"URL":"https:\/\/doi.org\/10.1021\/ci500405g","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2015,1,29]]}}}