{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,24]],"date-time":"2026-02-24T22:23:58Z","timestamp":1771971838145,"version":"3.50.1"},"reference-count":45,"publisher":"Public Library of Science (PLoS)","issue":"12","license":[{"start":{"date-parts":[[2012,12,27]],"date-time":"2012-12-27T00:00:00Z","timestamp":1356566400000},"content-version":"unspecified","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["www.ploscompbiol.org"],"crossmark-restriction":false},"short-container-title":["PLoS Comput Biol"],"DOI":"10.1371\/journal.pcbi.1002805","type":"journal-article","created":{"date-parts":[[2012,12,27]],"date-time":"2012-12-27T21:10:12Z","timestamp":1356642612000},"page":"e1002805","update-policy":"https:\/\/doi.org\/10.1371\/journal.pcbi.corrections_policy","source":"Crossref","is-referenced-by-count":34,"title":["Chapter 3: Small Molecules and Disease"],"prefix":"10.1371","volume":"8","author":[{"given":"David S.","family":"Wishart","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"340","published-online":{"date-parts":[[2012,12,27]]},"reference":[{"key":"ref1","doi-asserted-by":"crossref","first-page":"403","DOI":"10.1016\/j.jada.2005.12.002","article-title":"Nutrigenomics, proteomics, metabolomics, and the practice of dietetics","volume":"106","author":"E Trujillo","year":"2006","journal-title":"J Am Diet Assoc"},{"key":"ref2","doi-asserted-by":"crossref","first-page":"635","DOI":"10.1002\/mas.20182","article-title":"Mass spectrometry in systems biology: an overview","volume":"27","author":"X Feng","year":"2008","journal-title":"Mass Spectrom Rev"},{"key":"ref3","doi-asserted-by":"crossref","first-page":"375","DOI":"10.1016\/S0065-7743(08)61100-8","article-title":"Chemoinformatics: what is it and how does it impact drug discovery","volume":"33","author":"FK Brown","year":"1998","journal-title":"Annu Rep Med Chem"},{"key":"ref4","doi-asserted-by":"crossref","first-page":"3389","DOI":"10.1093\/nar\/25.17.3389","article-title":"Gapped BLAST and PSI-BLAST: a new generation of protein database search programs","volume":"25","author":"SF Altschul","year":"1997","journal-title":"Nucleic Acids Res"},{"key":"ref5","doi-asserted-by":"crossref","first-page":"D46","DOI":"10.1093\/nar\/gkp1024","article-title":"GenBank","volume":"38","author":"DA Benson","year":"2010","journal-title":"Nucleic Acids Res"},{"key":"ref6","doi-asserted-by":"crossref","first-page":"404","DOI":"10.1093\/bioinformatics\/16.4.404","article-title":"The PSIPRED protein structure prediction server","volume":"16","author":"LJ McGuffin","year":"2000","journal-title":"Bioinformatics"},{"key":"ref7","doi-asserted-by":"crossref","first-page":"245","DOI":"10.1093\/nar\/30.1.245","article-title":"The Protein Data Bank: unifying the archive","volume":"30","author":"J Westbrook","year":"2002","journal-title":"Nucleic Acids Res"},{"key":"ref8","doi-asserted-by":"crossref","first-page":"15545","DOI":"10.1073\/pnas.0506580102","article-title":"Gene set enrichment analysis: a knowledge-based approach for interpreting genome-wide expression profiles","volume":"102","author":"A Subramanian","year":"2005","journal-title":"Proc Natl Acad Sci U S A"},{"key":"ref9","doi-asserted-by":"crossref","first-page":"207","DOI":"10.1093\/nar\/30.1.207","article-title":"Gene Expression Omnibus: NCBI gene expression and hybridization array data repository","volume":"30","author":"R Edgar","year":"2002","journal-title":"Nucleic Acids Res"},{"key":"ref10","doi-asserted-by":"crossref","first-page":"D354","DOI":"10.1093\/nar\/gkj102","article-title":"From genomics to chemical genomics: new developments in KEGG","volume":"34","author":"M Kanehisa","year":"2006","journal-title":"Nucleic Acids Res"},{"key":"ref11","doi-asserted-by":"crossref","first-page":"32","DOI":"10.1093\/nar\/24.1.32","article-title":"EcoCyc: an encyclopedia of Escherichia coli genes and metabolism","volume":"24","author":"PD Karp","year":"1996","journal-title":"Nucleic Acids Res"},{"key":"ref12","doi-asserted-by":"crossref","first-page":"3454","DOI":"10.1093\/bioinformatics\/bti546","article-title":"Querying and computing with BioCyc databases","volume":"21","author":"M Krummenacker","year":"2005","journal-title":"Bioinformatics"},{"key":"ref13","doi-asserted-by":"crossref","first-page":"D428","DOI":"10.1093\/nar\/gki072","article-title":"Reactome: a knowledgebase of biological pathways","volume":"33","author":"G Joshi-Tope","year":"2005","journal-title":"Nucleic Acids Res"},{"key":"ref14","doi-asserted-by":"crossref","first-page":"e184","DOI":"10.1371\/journal.pbio.0060184","article-title":"WikiPathways: pathway editing for the people","volume":"6","author":"AR Pico","year":"2008","journal-title":"PLoS Biol"},{"key":"ref15","doi-asserted-by":"crossref","first-page":"D480","DOI":"10.1093\/nar\/gkp1002","article-title":"SMPDB: The Small Molecule Pathway Database","volume":"38","author":"A Frolkis","year":"2010","journal-title":"Nucleic Acids Res"},{"key":"ref16","doi-asserted-by":"crossref","first-page":"W606","DOI":"10.1093\/nar\/gkm324","article-title":"LIPID MAPS online tools for lipid research","volume":"35","author":"E Fahy","year":"2007","journal-title":"Nucleic Acids Res"},{"key":"ref17","doi-asserted-by":"crossref","first-page":"D344","DOI":"10.1093\/nar\/gkm791","article-title":"ChEBI: a database and ontology for chemical entities of biological interest","volume":"36","author":"K Degtyarenko","year":"2008","journal-title":"Nucleic Acids Res"},{"key":"ref18","doi-asserted-by":"crossref","first-page":"W623","DOI":"10.1093\/nar\/gkp456","article-title":"PubChem: a public information system for analyzing bioactivities of small molecules","volume":"37","author":"Y Wang","year":"2009","journal-title":"Nucleic Acids Res"},{"key":"ref19","first-page":"393","article-title":"Public chemical compound databases","volume":"11","author":"AJ Williams","year":"2008","journal-title":"Curr Opin Drug Discov Devel"},{"key":"ref20","doi-asserted-by":"crossref","first-page":"165","DOI":"10.1007\/3-540-29782-0_13","article-title":"KNApSAcK: a comprehensive species-metabolite relationship database","volume":"57","author":"Y Shinbo","year":"2006","journal-title":"Biotech Agri Forestry"},{"key":"ref21","doi-asserted-by":"crossref","first-page":"747","DOI":"10.1097\/01.ftd.0000179845.53213.39","article-title":"METLIN: a metabolite mass spectral database","volume":"27","author":"CA Smith","year":"2005","journal-title":"Ther Drug Monit"},{"key":"ref22","doi-asserted-by":"crossref","first-page":"D402","DOI":"10.1093\/nar\/gkm957","article-title":"BioMagResBank","volume":"36","author":"EL Ulrich","year":"2008","journal-title":"Nucleic Acids Res"},{"key":"ref23","doi-asserted-by":"crossref","first-page":"185","DOI":"10.1016\/S0076-6879(07)32008-9","article-title":"Basic analytical systems for lipidomics by mass spectrometry in Japan","volume":"432","author":"R Taguchi","year":"2007","journal-title":"Methods Enzymol"},{"key":"ref24","doi-asserted-by":"crossref","first-page":"162","DOI":"10.1038\/nbt0208-162","article-title":"Metabolite identification via the Madison Metabolomics Consortium Database","volume":"26","author":"Q Cui","year":"2008","journal-title":"Nat Biotechnol"},{"key":"ref25","doi-asserted-by":"crossref","first-page":"1635","DOI":"10.1093\/bioinformatics\/bti236","article-title":"GMD@CSB.DB: the Golm Metabolome Database","volume":"21","author":"J Kopka","year":"2005","journal-title":"Bioinformatics"},{"key":"ref26","doi-asserted-by":"crossref","first-page":"D603","DOI":"10.1093\/nar\/gkn810","article-title":"HMDB: a knowledgebase for the human metabolome","volume":"37","author":"DS Wishart","year":"2009","journal-title":"Nucleic Acids Res"},{"key":"ref27","doi-asserted-by":"crossref","first-page":"153","DOI":"10.1186\/1471-2334-8-153","article-title":"Ability of online drug databases to assist in clinical decision-making with infectious disease therapies","volume":"8","author":"HH Polen","year":"2008","journal-title":"BMC Infect Dis"},{"key":"ref28","doi-asserted-by":"crossref","first-page":"2308","DOI":"10.1093\/ajhp\/56.22.2308","article-title":"Quality of consumer drug information provided by four Web sites","volume":"56","author":"CL Hatfield","year":"1999","journal-title":"Am J Health Syst Pharm"},{"key":"ref29","doi-asserted-by":"crossref","first-page":"D787","DOI":"10.1093\/nar\/gkp1014","article-title":"Update of TTD: Therapeutic Target Database","volume":"38","author":"F Zhu","year":"2010","journal-title":"Nucleic Acids Res"},{"key":"ref30","doi-asserted-by":"crossref","first-page":"539","DOI":"10.1080\/03602530802413338","article-title":"PharmGKB: understanding the effects of individual genetic variants","volume":"40","author":"K Sangkuhl","year":"2008","journal-title":"Drug Metab Rev"},{"key":"ref31","doi-asserted-by":"crossref","first-page":"D919","DOI":"10.1093\/nar\/gkm862","article-title":"SuperTarget and Matador: resources for exploring drug-target relationships","volume":"36","author":"S G\u00fcnther","year":"2008","journal-title":"Nucleic Acids Res"},{"key":"ref32","doi-asserted-by":"crossref","first-page":"D668","DOI":"10.1093\/nar\/gkj067","article-title":"DrugBank: a comprehensive resource for in silico drug discovery and exploration","volume":"34","author":"DS Wishart","year":"2006","journal-title":"Nucleic Acids Res"},{"key":"ref33","doi-asserted-by":"crossref","first-page":"D295","DOI":"10.1093\/nar\/gkn850","article-title":"SuperToxic: a comprehensive database of toxic compounds","volume":"37","author":"U Schmidt","year":"2009","journal-title":"Nucleic Acids Res"},{"key":"ref34","doi-asserted-by":"crossref","first-page":"7","DOI":"10.1016\/j.taap.2007.12.037","article-title":"ACToR\u2013Aggregated Computational Toxicology Resource","volume":"233","author":"R Judson","year":"2008","journal-title":"Toxicol Appl Pharmacol"},{"key":"ref35","doi-asserted-by":"crossref","first-page":"D786","DOI":"10.1093\/nar\/gkn580","article-title":"Comparative Toxicogenomics Database: a knowledgebase and discovery tool for chemical-gene-disease networks","volume":"37","author":"AP Davis","year":"2009","journal-title":"Nucleic Acids Res"},{"key":"ref36","doi-asserted-by":"crossref","first-page":"D781","DOI":"10.1093\/nar\/gkp934","article-title":"T3DB: a comprehensively annotated database of common toxins and their targets","volume":"38","author":"E Lim","year":"2010","journal-title":"Nucleic Acids Res"},{"key":"ref37","first-page":"89","article-title":"UniProtKB\/Swiss-Prot","volume":"406","author":"E Boutet","year":"2007","journal-title":"Methods Mol Biol"},{"key":"ref38","doi-asserted-by":"crossref","first-page":"333","DOI":"10.1586\/14789450.4.3.333","article-title":"Proteomics and the human metabolome project","volume":"4","author":"DS Wishart","year":"2007","journal-title":"Expert Rev Proteomics"},{"key":"ref39","doi-asserted-by":"crossref","first-page":"57","DOI":"10.1002\/(SICI)1098-1004(200001)15:1<57::AID-HUMU12>3.0.CO;2-G","article-title":"Online Mendelian Inheritance in Man (OMIM)","volume":"15","author":"A Hamosh","year":"2000","journal-title":"Hum Mutat"},{"key":"ref40","doi-asserted-by":"crossref","first-page":"31","DOI":"10.1021\/ci00057a005","article-title":"SMILES 1. Introduction and encoding rules","volume":"28","author":"D Weininger","year":"1988","journal-title":"J Chem Inf Comput Sci"},{"key":"ref41","doi-asserted-by":"crossref","first-page":"273","DOI":"10.1517\/17425255.4.3.273","article-title":"Target specificity and off-target effects as determinants of cancer drug efficacy","volume":"4","author":"MC Shoshan","year":"2008","journal-title":"Expert Opin Drug Metab Toxicol"},{"key":"ref42","doi-asserted-by":"crossref","first-page":"124","DOI":"10.1093\/nar\/gkg052","article-title":"The SNP Consortium website: past, present and future","volume":"31","author":"GA Thorisson","year":"2003","journal-title":"Nucleic Acids Res"},{"key":"ref43","doi-asserted-by":"crossref","first-page":"851","DOI":"10.1038\/nature06258","article-title":"A second generation human haplotype map of over 3.1 million SNPs","volume":"449","year":"2007","journal-title":"Nature"},{"key":"ref44","doi-asserted-by":"crossref","first-page":"W399","DOI":"10.1093\/nar\/gkn296","article-title":"PolySearch: a web-based text mining system for extracting relationships between human diseases, genes, mutations, drugs and metabolites","volume":"36","author":"D Cheng","year":"2008","journal-title":"Nucleic Acids Res"},{"key":"ref45","doi-asserted-by":"crossref","first-page":"W71","DOI":"10.1093\/nar\/gkq329","article-title":"MSEA: a web-based tool to identify biologically meaningful patterns in quantitative metabolomic data","volume":"38","author":"J Xia","year":"2010","journal-title":"Nucleic Acids Res"}],"container-title":["PLoS Computational Biology"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/dx.plos.org\/10.1371\/journal.pcbi.1002805","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2020,5,9]],"date-time":"2020-05-09T17:32:49Z","timestamp":1589045569000},"score":1,"resource":{"primary":{"URL":"https:\/\/dx.plos.org\/10.1371\/journal.pcbi.1002805"}},"subtitle":[],"editor":[{"given":"Fran","family":"Lewitter","sequence":"first","affiliation":[],"role":[{"role":"editor","vocabulary":"crossref"}]},{"given":"Maricel","family":"Kann","sequence":"additional","affiliation":[],"role":[{"role":"editor","vocabulary":"crossref"}]}],"short-title":[],"issued":{"date-parts":[[2012,12,27]]},"references-count":45,"journal-issue":{"issue":"12","published-online":{"date-parts":[[2012,12,27]]}},"URL":"https:\/\/doi.org\/10.1371\/journal.pcbi.1002805","relation":{},"ISSN":["1553-7358"],"issn-type":[{"value":"1553-7358","type":"electronic"}],"subject":[],"published":{"date-parts":[[2012,12,27]]}}}