Cheminformatics.
The article discusses the impact of molecular databases and open-source chemistry software on drug discovery in chemistry research, focusing on the use of computer science technology to manage chemical information. Topics include data mining, the Chemical Markup Language, the use of algorithms in mo...
| Publicado en: | Communications of the ACM Vol. 55; no. 11; pp. 65 - 76 |
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| Autores principales: | , , , , , , , , , |
| Formato: | Artículo |
| Publicado: |
Association for Computing Machinery
Nov2012
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=83380852&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 83380852 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00010782 ACM jtl: Communications of the ACM issn: 00010782 maglogo: N pubinfo: dt: Nov2012 vid: 55 iid: 11 pid: 68 pub: Association for Computing Machinery artinfo: ui: 83380852 10.1145/2366316.2366334 ppf: 65 ppct: 11 formats: tig: atl: Cheminformatics. aug: au: Wegner, Joerg Kurt Sterling, Aaron Guha, Rajarshi Bender, Andreas Faulon, Jean-Loup Hastings, Janna O'Boyle, Noel Overington, John van Vlijmen, Herman Willighagen, Egon affil: Integrative System Biology Department, Janssen Pharmaceutical Companies of Johnson & Johnson, Beerse, Belgium. National Institutes of Health, Bethesda, MD. Unilever Center for Molecular Informatics, University of Cambridge, Cambridge, U.K. Professor, Biology Department of Évry University, UniverSud, Paris Cheminformatics and Metabolism Team, European Bioinformatics Institute, Hinxton, U.K. School of Pharmacy, University College Cork, Ireland. European Bioinformatics Institute, Hinxton, U.K. Professor, Computational Drug Discovery, University of Leiden, the Netherlands Senior Directo, Molecular Sciences Department, Janssen Pharmaceutical Companies of Johnson & Johnson, Beerse, Belgium. Department of Bioinformatics, Maastricht University, Maastricht, the Netherlands. su: Computers in the chemical industry Computer science Chemical research Database management software Drug development Data mining Computer software Computer network resources sug: subj: Computers in the chemical industry Computer science Chemical research Database management software Drug development Data mining Computer software Computer network resources ab: The article discusses the impact of molecular databases and open-source chemistry software on drug discovery in chemistry research, focusing on the use of computer science technology to manage chemical information. Topics include data mining, the Chemical Markup Language, the use of algorithms in molecular encoding, the International Chemical Identifier for computational chemical matching, predictive modeling, molecular design, and the use of electronic lab notebooks in knowledge management. The chemical databases ChEMBLdb and PubChem are mentioned. pubtype: Periodical doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2012 holdings: @attributes: islocal: N |
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