{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,6]],"date-time":"2025-10-06T05:28:47Z","timestamp":1759728527486},"reference-count":39,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2012,9,25]],"date-time":"2012-09-25T00:00:00Z","timestamp":1348531200000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/2.0"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Cheminform"],"published-print":{"date-parts":[[2012,12]]},"DOI":"10.1186\/1758-2946-4-23","type":"journal-article","created":{"date-parts":[[2012,9,25]],"date-time":"2012-09-25T02:15:03Z","timestamp":1348539303000},"source":"Crossref","is-referenced-by-count":22,"title":["Template-based combinatorial enumeration of virtual compound libraries for lipids"],"prefix":"10.1186","volume":"4","author":[{"given":"Manish","family":"Sud","sequence":"first","affiliation":[]},{"given":"Eoin","family":"Fahy","sequence":"additional","affiliation":[]},{"given":"Shankar","family":"Subramaniam","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2012,9,25]]},"reference":[{"key":"355_CR1","doi-asserted-by":"publisher","first-page":"373","DOI":"10.1021\/ci2003957","volume":"52","author":"U Lessel","year":"2012","unstructured":"Lessel U, Wellenzohn B, Fischer JR, Rarey M: Design of combinatorial libraries for the exploration of virtual hits from fragment space searches with LoFT. J Chem Inf Model. 2012, 52: 373-379. 10.1021\/ci2003957.","journal-title":"J Chem Inf Model"},{"key":"355_CR2","doi-asserted-by":"publisher","first-page":"375","DOI":"10.1021\/ci010375j","volume":"42","author":"VJ Gillet","year":"2002","unstructured":"Gillet VJ, Khatib W, Willett P, Fleming PJ, Green DV: Combinatorial library design using a multiobjective genetic algorithm. J Chem Inf Comput Sci. 2002, 42: 375-385. 10.1021\/ci010375j.","journal-title":"J Chem Inf Comput Sci"},{"key":"355_CR3","doi-asserted-by":"publisher","first-page":"1354","DOI":"10.1021\/ci7000204","volume":"47","author":"AE Klon","year":"2007","unstructured":"Klon AE, Diller DJ: Library Fingerprints: A novel approach to the screening of virtual libraries. J Chem Inf Model. 2007, 47: 1354-1365. 10.1021\/ci7000204.","journal-title":"J Chem Inf Model"},{"key":"355_CR4","doi-asserted-by":"publisher","first-page":"146","DOI":"10.1021\/ci049778k","volume":"45","author":"EM Krovat","year":"2005","unstructured":"Krovat EM, Fr\u00fchwirth KH, Langer T: Pharmacophore identification, in silico screening, and virtual library design for inhibitors of the human factor Xa. J Chem Inf Model. 2005, 45: 146-159. 10.1021\/ci049778k.","journal-title":"J Chem Inf Model"},{"key":"355_CR5","doi-asserted-by":"publisher","first-page":"460","DOI":"10.1021\/ci990109u","volume":"40","author":"VS Lobanov","year":"2000","unstructured":"Lobanov VS, Agrafiotis DK: Stochastic similarity selections from large combinatorial libraries. J Chem Inf Comput Sci. 2000, 40: 460-470. 10.1021\/ci990109u.","journal-title":"J Chem Inf Comput Sci"},{"key":"355_CR6","doi-asserted-by":"publisher","first-page":"1010","DOI":"10.1021\/ci9800209","volume":"38","author":"RD Cramer","year":"1998","unstructured":"Cramer RD, Patterson DE, Clark RD, Soltanshahi F, Lawless MS: Virtual Compound Libraries: A new approach to decision making in molecular discovery research. J Chem Inf Comput Sci. 1998, 38: 1010-1023. 10.1021\/ci9800209.","journal-title":"J Chem Inf Comput Sci"},{"key":"355_CR7","doi-asserted-by":"publisher","first-page":"1777","DOI":"10.1021\/ci300157m","volume":"52","author":"MJ Vainio","year":"2012","unstructured":"Vainio MJ, Kogej T, Florian R: Automated recycling of chemistry for virtual Screening and library Design. J Chem Inf Model. 2012, 52: 1777-1786. 10.1021\/ci300157m.","journal-title":"J Chem Inf Model"},{"key":"355_CR8","doi-asserted-by":"publisher","first-page":"1536","DOI":"10.1021\/ci0504871","volume":"46","author":"JF Truchon","year":"2006","unstructured":"Truchon JF, Bayly CI: GLARE - A free open source software for combinatorial library design. J Chem Inf Model. 2006, 46: 1536-1548. 10.1021\/ci0504871.","journal-title":"J Chem Inf Model"},{"key":"355_CR9","doi-asserted-by":"publisher","first-page":"54","DOI":"10.1186\/1758-2946-3-54","volume":"3","author":"A Truszkowski","year":"2011","unstructured":"Truszkowski A, Jayaseelan KV, Neumann S, Willighagen EL, Zielesny A, Steinbeck C: New developments on the cheminformatics open workflow environment CDK-Taverna. J Cheminform. 2011, 3: 54-10.1186\/1758-2946-3-54.","journal-title":"J Cheminform"},{"key":"355_CR10","doi-asserted-by":"publisher","first-page":"407","DOI":"10.1002\/qsar.200630101","volume":"3","author":"A Sch\u00fcller","year":"2007","unstructured":"Sch\u00fcller A, H\u00e4hnke V, Schneider G, SmiLib v2.0: A Java-based tool for rapid combinatorial library enumeration. QSAR Comb Sci. 2007, 3: 407-410.","journal-title":"QSAR Comb Sci"},{"key":"355_CR11","unstructured":"SmiLib v2.0. \n                    http:\/\/gecco.org.chemie.uni-frankfurt.de\/smilib\/\n                    \n                  ,"},{"key":"355_CR12","unstructured":"Library synthesizer. \n                    http:\/\/tripod.nih.gov\/?p=370\n                    \n                  ,"},{"key":"355_CR13","unstructured":"Pipeline pilot combinatorial library design chemistry component. \n                    http:\/\/www.accelrys.com\n                    \n                  ,"},{"key":"355_CR14","unstructured":"Reactor. \n                    http:\/\/www.chemaxon.com\n                    \n                  ,"},{"key":"355_CR15","unstructured":"OELib library enumeration. \n                    http:\/\/www.eyesopen.com\n                    \n                  ,"},{"key":"355_CR16","unstructured":"CombiLibMaker and Legion. \n                    http:\/\/www.tripos.com\n                    \n                  ,"},{"key":"355_CR17","unstructured":"QuaSAR-CombiGen. \n                    http:\/\/www.chemcomp.com\n                    \n                  ,"},{"key":"355_CR18","unstructured":"ChemOffice CombiChem. \n                    http:\/\/www.cambridgesoft.com\n                    \n                  ,"},{"key":"355_CR19","unstructured":"ICM-Chemist. \n                    http:\/\/www.molsoft.com\n                    \n                  ,"},{"key":"355_CR20","unstructured":"LUCIA: Transform-based virtual library generation. \n                    http:\/\/www.eidogen-sertanty.com\n                    \n                  ,"},{"key":"355_CR21","unstructured":"Library enumeration. \n                    http:\/\/www.treweren.com\n                    \n                  ,"},{"key":"355_CR22","doi-asserted-by":"publisher","first-page":"632","DOI":"10.1016\/j.ejmech.2005.02.006","volume":"40","author":"C Liao","year":"2005","unstructured":"Liao C, Liu B, Shi L, Zhou J, Lu XP: Construction of a virtual combinatorial library using SMILES strings to discover potential structure-diverse PPAR modulators. Eur J Med Chem. 2005, 40: 632-40. 10.1016\/j.ejmech.2005.02.006.","journal-title":"Eur J Med Chem"},{"key":"355_CR23","doi-asserted-by":"publisher","first-page":"773","DOI":"10.2174\/1568026054637656","volume":"5","author":"BP Feuston","year":"2005","unstructured":"Feuston BP, Chakravorty SJ, Conway JF, Culberson JC, Forbes J, Kraker B, Lennon PA, Lindsley C, McGaughey GB, Mosley R, Sheridan RP, Valenciano M, Kearsley SK: Web enabling technology for the design, enumeration, optimization and tracking of compound libraries. Curr Top Med Chem. 2005, 5: 773-783. 10.2174\/1568026054637656.","journal-title":"Curr Top Med Chem"},{"key":"355_CR24","doi-asserted-by":"publisher","first-page":"1161","DOI":"10.1021\/ci9904259","volume":"39","author":"AR Leach","year":"1999","unstructured":"Leach AR, Bradshaw J, Green DVS, Hann MH, Delany JJ: Implementation of a system for reagent selection and library enumeration, profiling, and design. J Chem Inf Comput Sci. 1999, 39: 1161-1172. 10.1021\/ci9904259.","journal-title":"J Chem Inf Comput Sci"},{"key":"355_CR25","doi-asserted-by":"publisher","first-page":"2199","DOI":"10.1021\/ci049879i","volume":"44","author":"A Yasri","year":"2004","unstructured":"Yasri A, Berthelot D, Gijsen H, Thielemans T, Marichal P, Engels M, Hoflack J: REALISIS: A medicinal chemistry-oriented reagent selection, library design, and profiling platform. J Chem Inf Comput Sci. 2004, 44: 2199-2206. 10.1021\/ci049879i.","journal-title":"J Chem Inf Comput Sci"},{"key":"355_CR26","first-page":"31","volume":"28","author":"D Weininger","year":"1988","unstructured":"Weininger D: SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. J Am Chem Soc. 1988, 28: 31-36.","journal-title":"J Am Chem Soc"},{"key":"355_CR27","first-page":"97","volume":"29","author":"D Weininger","year":"1989","unstructured":"Weininger D, Weininger A, Weininger JL, SMILES. 2: Algorithm for generation of unique SMILES notation. J Am Chem Soc. 1989, 29: 97-101.","journal-title":"J Am Chem Soc"},{"key":"355_CR28","unstructured":": CTFile Formats. \n                    http:\/\/accelrys.com\/products\/informatics\/cheminformatics\/ctfile-formats\/no-fee.php\n                    \n                  ,"},{"key":"355_CR29","doi-asserted-by":"publisher","first-page":"291","DOI":"10.1021\/ed200088u","volume":"89","author":"M Sud","year":"2012","unstructured":"Sud M, Fahy E, Cotter D, Dennis EA, Subramaniam S: LIPID MAPS-Nature Lipidomics Gateway: An online resource for students and educators interested in lipids. J Chem Educ. 2012, 89: 291-292. 10.1021\/ed200088u.","journal-title":"J Chem Educ"},{"key":"355_CR30","unstructured":"LIPID MAPS-Nature Lipidomics Gateway. [\n                    http:\/\/www.lipidmaps.org\n                    \n                  ]"},{"key":"355_CR31","doi-asserted-by":"publisher","first-page":"D527","DOI":"10.1093\/nar\/gkl838","volume":"35","author":"M Sud","year":"2007","unstructured":"Sud M, Fahy E, Cotter D, Brown A, Dennis EA, Glass CK, Merrill AH, Murphy RC, Raetz CR, Russell DW, Subramaniam S: LMSD: LIPID MAPS structure database. Nucleic Acids Res. 2007, 35: D527-D532. 10.1093\/nar\/gkl838.","journal-title":"Nucleic Acids Res"},{"key":"355_CR32","doi-asserted-by":"publisher","first-page":"S9","DOI":"10.1194\/jlr.R800095-JLR200","volume":"50","author":"E Fahy","year":"2009","unstructured":"Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, Dennis EA: Update of the LIPID MAPS comprehensive classification system for lipids. J Lipid Res. 2009, 50: S9-S14.","journal-title":"J Lipid Res"},{"key":"355_CR33","doi-asserted-by":"publisher","first-page":"839","DOI":"10.1194\/jlr.E400004-JLR200","volume":"46","author":"E Fahy","year":"2005","unstructured":"Fahy E, Subramaniam S, Brown HA, Glass CK, Merrill AH, Murphy RC, Raetz CR, Russell DW, Seyama Y, Shaw W, Shimizu T, Spener F, van Meer G, VanNieuwenhze MS, White SH, Witztum JL, Dennis EA: A comprehensive classification system for lipids. J Lipid Res. 2005, 46: 839-861. 10.1194\/jlr.E400004-JLR200.","journal-title":"J Lipid Res"},{"key":"355_CR34","doi-asserted-by":"publisher","first-page":"385","DOI":"10.1002\/anie.196603851","volume":"5","author":"RS Cahn","year":"1966","unstructured":"Cahn RS, Ingold CK, Prelog V: Specification of molecular chirality. Angew Chem Int Ed Engl. 1966, 5: 385-414. 10.1002\/anie.196603851.","journal-title":"Angew Chem Int Ed Engl"},{"key":"355_CR35","doi-asserted-by":"publisher","first-page":"567","DOI":"10.1002\/anie.198205671","volume":"21","author":"V Prelog","year":"1982","unstructured":"Prelog V, Helmchen G: Basic principles of the CIP-systems and proposals for a revision. Angew Chem Int Ed Engl. 1982, 21: 567-583. 10.1002\/anie.198205671.","journal-title":"Angew Chem Int Ed Engl"},{"key":"355_CR36","doi-asserted-by":"publisher","first-page":"657","DOI":"10.1016\/S0957-4166(00)80173-1","volume":"4","author":"P Mata","year":"1993","unstructured":"Mata P, Lobo AM, Marshall CA, Peter Johnson PA: The CIP sequence rules: Analysis and proposal for a revision. Tetrahedron-Asymmetry. 1993, 4: 657-668. 10.1016\/S0957-4166(00)80173-1.","journal-title":"Tetrahedron-Asymmetry"},{"key":"355_CR37","volume-title":"Programming Perl","author":"L Wall","year":"1996","unstructured":"Wall L, Christiansen T, Schwartz RL: Programming Perl. 1996, California, USA: O'Reilly & Associates, Inc., 101 Morris Street, Sebastopol, 2","edition":"2"},{"key":"355_CR38","unstructured":"CPAN: Comprehensive Perl archive network. \n                    http:\/\/www.cpan.org\n                    \n                  ,"},{"key":"355_CR39","unstructured":"Sud M: MayaChemTools. \n                    http:\/\/www.MayaChemTools.org\n                    \n                  ,"}],"container-title":["Journal of Cheminformatics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1186\/1758-2946-4-23.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1186\/1758-2946-4-23\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1186\/1758-2946-4-23.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,6,24]],"date-time":"2019-06-24T14:25:07Z","timestamp":1561386307000},"score":1,"resource":{"primary":{"URL":"https:\/\/jcheminf.biomedcentral.com\/articles\/10.1186\/1758-2946-4-23"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2012,9,25]]},"references-count":39,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2012,12]]}},"alternative-id":["355"],"URL":"https:\/\/doi.org\/10.1186\/1758-2946-4-23","relation":{},"ISSN":["1758-2946"],"issn-type":[{"value":"1758-2946","type":"electronic"}],"subject":[],"published":{"date-parts":[[2012,9,25]]},"article-number":"23"}}