{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,9]],"date-time":"2026-01-09T12:22:20Z","timestamp":1767961340623,"version":"3.49.0"},"reference-count":56,"publisher":"American Chemical Society (ACS)","issue":"3","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2009,3,23]]},"DOI":"10.1021\/ci800386v","type":"journal-article","created":{"date-parts":[[2009,2,13]],"date-time":"2009-02-13T19:51:24Z","timestamp":1234554684000},"page":"647-657","source":"Crossref","is-referenced-by-count":23,"title":["Hybrid Structure-Based Virtual Screening Protocol for the Identification of Novel BACE1 Inhibitors"],"prefix":"10.1021","volume":"49","author":[{"given":"R. S. K","family":"Vijayan","sequence":"first","affiliation":[{"name":"Structural Biology and Bioinformatics Division, Indian Institute of Chemical Biology (A unit of CSIR), Kolkata 700032, India"}]},{"given":"M.","family":"Prabu","sequence":"additional","affiliation":[{"name":"Structural Biology and Bioinformatics Division, Indian Institute of Chemical Biology (A unit of CSIR), Kolkata 700032, India"}]},{"given":"Nahren Manuel","family":"Mascarenhas","sequence":"additional","affiliation":[{"name":"Structural Biology and Bioinformatics Division, Indian Institute of Chemical Biology (A unit of CSIR), Kolkata 700032, India"}]},{"given":"Nanda","family":"Ghoshal","sequence":"additional","affiliation":[{"name":"Structural Biology and Bioinformatics Division, Indian Institute of Chemical Biology (A unit of CSIR), Kolkata 700032, India"}]}],"member":"316","published-online":{"date-parts":[[2009,2,13]]},"reference":[{"key":"ref1\/cit1","first-page":"3","volume":"1","year":"1987","journal-title":"Alzheimer Dis. Assoc. Disord."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"885","DOI":"10.1016\/S0006-291X(84)80190-4","volume":"120","author":"Glenner G. G.","year":"1984","journal-title":"Biochem. Biophys. Res. Commun."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"735","DOI":"10.1126\/science.286.5440.735","volume":"286","author":"Vassar R.","year":"1999","journal-title":"Science"},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"533","DOI":"10.1038\/990107","volume":"402","author":"Yan R.","year":"1999","journal-title":"Nature"},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"1449","DOI":"10.1126\/science.1064638","volume":"293","author":"Esler W. P.","year":"2001","journal-title":"Science."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"125","DOI":"10.1038\/72477","volume":"18","author":"Potter H.","year":"2000","journal-title":"Nat. Biotechnol."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"6117","DOI":"10.1021\/jm049388p","volume":"47","author":"Coburn C. A.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"160","DOI":"10.1021\/ci049885e","volume":"45","author":"Wolber G.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"4188","DOI":"10.1021\/jm800054h","volume":"51","author":"Schuster D.","year":"2008","journal-title":"J. Med. Chem."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"323","DOI":"10.2174\/1381612053382106","volume":"11","author":"Mohan V.","year":"2005","journal-title":"Curr. Pharm. Des."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"74","DOI":"10.1021\/jm0603365","volume":"50","author":"Hawkins P. C.","year":"2007","journal-title":"J. Med. Chem."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"1489","DOI":"10.1021\/jm040163o","volume":"48","author":"Grant J. A.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref13\/cit13a","doi-asserted-by":"crossref","first-page":"727","DOI":"10.1006\/jmbi.1996.0897","volume":"267","author":"Jones G.","year":"1997","journal-title":"J. Mol. Biol."},{"key":"ref13\/cit13b","doi-asserted-by":"crossref","first-page":"609","DOI":"10.1002\/prot.10465","volume":"52","author":"Verdonk M. L.","year":"2003","journal-title":"Proteins"},{"key":"ref14\/cit14a","doi-asserted-by":"crossref","first-page":"5100","DOI":"10.1021\/jm990352k","volume":"42","author":"Charifson P. S.","year":"1999","journal-title":"J. Med. Chem."},{"key":"ref14\/cit14b","doi-asserted-by":"crossref","first-page":"421","DOI":"10.1016\/j.drudis.2006.03.009","volume":"11","author":"Feher M.","year":"2006","journal-title":"Drug Discovery Today"},{"key":"ref14\/cit14c","doi-asserted-by":"crossref","first-page":"231","DOI":"10.1016\/j.ddtec.2004.08.004","volume":"1","author":"Schulz-Gasch T.","year":"2004","journal-title":"Drug Discovery Today"},{"key":"ref15\/cit15a","doi-asserted-by":"crossref","first-page":"267","DOI":"10.1021\/ci020055f","volume":"43","author":"Pan Y.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref16\/cit16","volume-title":"Reviews in Computational Chemistry","author":"B\u00f6hm H.","year":"2003"},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"289","DOI":"10.1016\/S1093-3263(02)00164-X","volume":"4","author":"Venkatachalam C. M.","year":"2003","journal-title":"J. Mol. Graph. Model."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"4687","DOI":"10.1074\/jbc.M109266200","volume":"277","author":"Gruninger-Leitch F.","year":"2002","journal-title":"J. Biol. Chem."},{"key":"ref19\/cit19","unstructured":"Accelrys.Discovery Studio, version 2.0; Accelrys Inc.: San Diego, CA, 2007."},{"key":"ref20\/cit20","volume-title":"GOLD","year":"2006","edition":"3"},{"key":"ref21\/cit21","unstructured":"OpenEye Scientific Software, 9 Bisbee Court, Suite D, Santa Fe, NM 87508, 2006."},{"key":"ref22\/cit22","unstructured":"Inte:Ligand.LigandScout, version 1.03; Inte:Ligand Software-Entwicklungs und Consulting GmbH Clemens Maria Hofbauer-G: Maria Enzersdorf, Austria, 2007."},{"key":"ref23\/cit23","unstructured":"Accelrys.TSAR, version 3.0; Accelrys Inc.: San Diego, CA, 2007."},{"key":"ref24\/cit24","unstructured":"Accelrys.Catalyst, version 4.1; Accelrys Inc.: San Diego, CA, 2006."},{"key":"ref25\/cit25","unstructured":"Accelrys.Cerius2, version 4.10; Accelrys Inc.: San Diego, CA, 2006."},{"key":"ref26\/cit26","unstructured":"Accelrys.InsightII, version 4.1; Accelrys Inc.: San Diego, CA, 2007."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"2503","DOI":"10.1021\/jm9708691","volume":"41","author":"Greenidge P. A.","year":"1998","journal-title":"J. Med. Chem."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/S0169-409X(00)00129-0","volume":"46","author":"Lipinski C. A.","year":"2001","journal-title":"Adv. Drug Delivery Rev."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"537","DOI":"10.1016\/0898-5529(90)90156-3","volume":"3","author":"Gasteiger J.","year":"1990","journal-title":"Tetrahedron Comput. Methodol."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"3749","DOI":"10.1021\/jm049133b","volume":"48","author":"Polg\u00e1r T.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"1489","DOI":"10.1021\/jm040163o","volume":"48","author":"Rush T. S.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"2499","DOI":"10.1021\/jm030563w","volume":"47","author":"Perola E.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"607","DOI":"10.1007\/BF00134183","volume":"607","author":"Mills J. E.","year":"1996","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"1334","DOI":"10.1021\/ci050407t","volume":"46","author":"Jacobsson M.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"791","DOI":"10.1021\/jm980536j","volume":"42","author":"Muegge I.","year":"1999","journal-title":"J. Med. Chem."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"317","DOI":"10.1016\/1074-5521(95)90050-0","volume":"2","author":"Gehlhaar D. K.","year":"1995","journal-title":"Chem. Biol."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"427","DOI":"10.1007\/BF00124474","volume":"10","author":"Jain A. N.","year":"1996","journal-title":"J. Comput.-Aided. Mol. Des."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"593","DOI":"10.1007\/BF00126217","volume":"6","author":"B\u00f6hm H. J.","year":"1992","journal-title":"J. Comput.-Aided. Mol. Des."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"425","DOI":"10.1023\/A:1007996124545","volume":"11","author":"Eldridge M. D.","year":"1997","journal-title":"J. Computer.-Aided Mol. Des."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"623","DOI":"10.1002\/1097-0134(20000901)40:4<623::AID-PROT70>3.0.CO;2-I","volume":"40","author":"Fradera X.","year":"2000","journal-title":"Proteins"},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"198","DOI":"10.1093\/nar\/gkl999","volume":"35","author":"Liu T.","year":"2007","journal-title":"Nucleic. Acids. Res."},{"key":"ref42\/cit42","unstructured":"http:\/\/cactus.nci.nih.gov\/ncidb2\/download.html(accessed Dec 7, 2007) ."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"6789","DOI":"10.1021\/jm0608356","volume":"49","author":"Huang N.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"213","DOI":"10.1007\/s10822-007-9163-6","volume":"22","author":"Kirchmair J.","year":"2008","journal-title":"J. Comput.-Aided. Mol. Des."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"279","DOI":"10.1002\/1097-0134(20010201)42:2<279::AID-PROT150>3.0.CO;2-U","volume":"42","author":"Su A. I.","year":"2001","journal-title":"Proteins"},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"6447","DOI":"10.1021\/jm049379g","volume":"16","author":"Stachel S. J.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"8897","DOI":"10.1021\/j100389a010","volume":"94","author":"Mayo S. L.","year":"1990","journal-title":"J. Phys. Chem."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"3181","DOI":"10.1016\/S0040-4039(01)94977-9","volume":"34","author":"Gasteiger J.","year":"1978","journal-title":"Tetrahedron. Lett."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"2287","DOI":"10.1021\/jm0203783","volume":"46","author":"Wang R.","year":"2003","journal-title":"J. Med. Chem."},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"962","DOI":"10.1021\/jm049798d","volume":"48","author":"Cummings M. D.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"325","DOI":"10.1002\/prot.20497","volume":"60","author":"Cole J. C.","year":"2005","journal-title":"Proteins"},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"1035","DOI":"10.1021\/jm0003992","volume":"44","author":"Stahl M.","year":"2001","journal-title":"J. Med. Chem."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"4759","DOI":"10.1021\/jm001044l","volume":"43","author":"Bissantz C.","year":"2000","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\/ci800386v","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,3,6]],"date-time":"2023-03-06T10:46:55Z","timestamp":1678099615000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci800386v"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2009,2,13]]},"references-count":56,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2009,3,23]]}},"alternative-id":["10.1021\/ci800386v"],"URL":"https:\/\/doi.org\/10.1021\/ci800386v","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2009,2,13]]}}}