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{{infobox biodatabase
|title = PubChem
|logo =[[File:Pubchemlogo.png]]
|description = PubChem
|scope =
|organism =
|center =
|laboratory =
|author =
|released =
|standard =
|format =
|url =
|pmid = PMID 15879180
|download = [http://pubchem.ncbi.nlm.nih.gov/pc_fetch/pc_fetch-help.html FTP]
|webservice =
|sql =
|sparql =
|webapp =
|standalone =
|license = Public domain
|versioning =
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'''PubChem''' adalah [[database]] [[molekul]] [[kimia]] dan aktivitasnya terhadap penelitian biologi. Sistem ini dipelihara oleh [[:en:National Center for Biotechnology Information|National Center for Biotechnology Information]] (NCBI), suatu komponen pada [[National Library of Medicine]], yang merupakan bagian dari [[National Institutes of Health]] (NIH) [[Amerika Serikat]]. PubChem dapat diakses secara gratis melalui suatu [[:en:web user interface|web user interface]]. Jutaan struktur senyawa dan dataset pemeriannya dapat didownload secara gratis melalui [http://pubchem.ncbi.nlm.nih.gov/pc_fetch/pc_fetch-help.html FTP]. PubChem memuat pemerian bahan-bahan dan molekul kecil yang terbentuk kurang dari 1000 atom dan 1000 ikatan. Lebih dari 80 vendor database berkontribusi pada database PubChem yang terus bertumbuh.<ref>{{Cite web|url = http://pubchem.ncbi.nlm.nih.gov/sources/sources.cgi|title = PubChem Source Information|work = The PubChem Project|location = USA|publisher = National Center for Biotechnology Information}}</ref>

== Database ==

PubChem terdiri dari tiga database utama yang bertumbuh secara dinamis. Sampai 29 September 2014:

* Senyawa, 54 juta entri <ref>{{cite web|url=http://www.ncbi.nlm.nih.gov/pccompound?term=all%5Bfilt%5D&cmd=search|title=Search Results for all compounds|accessdate=29 September 2014}}</ref> (up from 31 million entries in Jan 2011), contains pure and characterized chemical compounds.<ref>{{Cite web|url = http://www.ncbi.nlm.nih.gov/sites/entrez?term=all%5Bfilt%5D&cmd=search&db=pccompound|title = all[filt&#93; - PubChem Compound Results|work = The PubChem Project|location = USA|publisher = National Center for Biotechnology Information|accessdate = 7 January 2011}}</ref>
* Bahan, 163,5 juta entri<ref>{{Cite web|url = http://www.ncbi.nlm.nih.gov/sites/entrez?term=all%5Bfilt%5D&cmd=search&db=pcsubstance|title = all[filt&#93; - PubChem Substance Results|work = The PubChem Project|location = USA|publisher = National Center for Biotechnology Information|accessdate = 29 September 2014}}</ref> (up from 75 million entries in Jan 2011<ref>{{Cite web|url = http://www.ncbi.nlm.nih.gov/sites/entrez?term=all%5Bfilt%5D&cmd=search&db=pcsubstance|title = all[filt&#93; - PubChem Substance Results|work = The PubChem Project|location = USA|publisher = National Center for Biotechnology Information|accessdate = 7 January 2011}}</ref>), contains also mixtures, [[extract]]s, [[complex (chemistry)|complexes]] and uncharacterized substances.
* BioAssay, hasil-hasil [[:en:bioactivity|bioaktivitas]] dari 6059 program [[:en:high-throughput screening|high-throughput screening]] dengan beberapa juta nilai<ref>{{Cite web|url = http://www.ncbi.nlm.nih.gov/sites/entrez?term=all%5Bfilt%5D&cmd=search&db=pcassay|title = all[filt&#93; - PubChem BioAssay Results|work = The PubChem Project|location = USA|publisher = National Center for Biotechnology Information|accessdate = 29 September 2014}}</ref> (meningkat dari 1644 pada Jan 2011<ref>{{Cite web|url = http://www.ncbi.nlm.nih.gov/sites/entrez?term=all%5Bfilt%5D&cmd=search&db=pcassay|title = all[filt&#93; - PubChem BioAssay Results|work = The PubChem Project|location = USA|publisher = National Center for Biotechnology Information|accessdate = 7 January 2011}}</ref>).
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== Searching ==

Searching the databases is possible for a broad range of properties including chemical structure, name fragments, [[chemical formula]], [[Molecular mass|molecular weight]], [[XLogP]], and [[hydrogen bond]] donor and acceptor count.

PubChem contains its own online [[molecule editor]] with [[Simplified molecular input line entry specification|SMILES]]/SMARTS and [[International Chemical Identifier|InChI]] support that allows the import and export of all common [[chemical file format]]s to search for structures and fragments.

Each hit provides information about synonyms, chemical properties, chemical structure including SMILES and InChI strings, bioactivity, and links to structurally related compounds and other NCBI databases like [[PubMed]].

In the text search form the database fields can be searched by adding the field name in square brackets to the search term. A numeric range is represented by two numbers separated by a colon. The search terms and field names are case-insensitive. Parentheses and the [[logical operator]]s AND, OR, and NOT can be used. AND is assumed if no operator is used.

Example ([[Lipinski's Rule of Five]]):

0:500[mw] 0:5[hbdc] 0:10[hbac] -5:5[logp]

==History==

PubChem was released in 2004.<ref>{{cite web|url=https://pubchem.ncbi.nlm.nih.gov/about.html|title=About PubChem|accessdate=3 May 2014}}</ref>

==ACS's concerns==
The [[American Chemical Society]] has raised concerns about the publicly supported PubChem database, since it appears to directly compete with their existing [[Chemical Abstracts Service]].<ref>{{cite journal |doi=10.1126/science.308.5723.774a |date=May 2005 |author=Kaiser J |title=Science resources. Chemists want NIH to curtail database |volume=308 |issue=5723 |pages=774 |pmid=15879180 |journal=[[Science (journal)|Science]]}}</ref> They have a strong interest in the issue since the Chemical Abstracts Service generates a large percentage of the society's revenue. To advocate their position against the PubChem database, ACS has actively lobbied the US Congress.

Soon after PubChem's creation, the [[American Chemical Society]] lobbied [[Congress of the United States|U.S. Congress]] to restrict the operation of PubChem, which they asserted competes with their [[Chemical Abstracts Service]].<ref>{{Cite web|url = http://osc.universityofcalifornia.edu/news/acs_pubchem.html|title = PubChem and the American Chemical Society|work = Reshaping Scholarly Communication|location = USA|publisher = University of California}}</ref>

== Database fields ==
{{Cleanup|section|date=November 2009}}
{|
|-
| colspan="3" | <br /> '''Identification numbers'''
|-
| • || Identification number in current database || [UID]
|-
| • || Substance identification number || [SID]
|-
| • || Compound identification number || [CID]
|-
| • || BioAssay identification number || [BAID], [AID]
|-
| colspan="3" | <br /> '''General'''
|-
| • || Any database field || [ALL]
|-
| • || Comment || [CMT]
|-
| • || Deposition date || [DDAT], [DEPDAT]
|-
| • || Depositor's external ID || [SRID], [SRCID]
|-
| • || Source name || [SRC], [SRCNAM], [SRCNAME]
|-
| • || Source release date || [SRD], [SRDAT], [RLSDAT]
|-
| • || [[Medical Subject Heading]] (MeSH) term || [MSHT], [MESHT]
|-
| • || MeSH tree node || [MSHN], [MESHTN]
|-
| • || MeSH pharmacological actions || [PHMA], [PHARMA]
|-
| colspan="3" | <br /> '''Substance properties'''
|-
| • || Substance synonyms || [SYNO]
|-
| • || [[IUPAC name]] || [UPAC], [IUPAC]
|-
| • || [[International Chemical Identifier]] (InChI) || [INCHI]
|-
| • || [[Molecular mass|Molecular weight]] || [MW], [MWT], [MOLWT]
|-
| • || [[Chemical element]]s || [ELMT], [EL]
|-
| • || Non-Hydrogen atoms || [HAC], [HACNT]
|-
| • || [[Isotope]] count || [IAC], [IACNT]
|-
| • || Total [[formal charge]] || [TFC], [CHG], [CHRG]
|-
| • || [[Chirality (chemistry)|Chiral]] atom count || [ACC], [ACCNT]
|-
| • || Defined chiral atom count || [ACDC], [ACDCNT]
|-
| • || Undefined chiral atom count || [ACUC], [ACUCNT]
|-
| • || [[Hydrogen bond]] acceptor count || [HBAC], [HBACNT]
|-
| • || Hydrogen bond donor count || [HBDC], [HBDCNT]
|-
| • || [[Tautomer]] count || [TC], [TCNT], [TTMC]
|-
| • || Rotatable bond count || [RBC], [RBCNT]
|-
| • || [[XLogP]]<ref>{{cite journal |doi=10.1021/ci700257y |date=Nov 2007 |author=Cheng T |title=Computation of octanol-water partition coefficients by guiding an additive model with knowledge |volume=47 |issue=6 |pages=2140–2148 |pmid=17985865 |journal=[[Journal of Chemical Information and Modeling]]}}</ref> || [XLGP], [LOGP]
|-
| colspan="3" | <br /> '''Compound properties'''
|-
| • || Compound synonyms || [CSYN], [CSYNO]
|-
| • || Component count || [CC], [CCNT]
|-
| • || Covalent unit (molecule) count || [CUC], [CUCNT]
|-
| • || Total bioactivity count || [TAC]
|-
|}
-->
==Lihat pula ==

* [[Chemical database]]
** [[Comparative Toxicogenomics Database]]
** [[ChEMBL]]
** [[ChemSpider]]
** [[eMolecules]]
** [[DrugBank]]
** [[Moltable]]
** [[BindingDB]]
** [[SCRIPDB]]
* [[National Center for Biotechnology Information]] (NCBI)
* [[Entrez]]
* [[PubMed]]
* [[GenBank]]

==Referensi ==
{{reflist}}

== Pranala luar ==

{{Wikidata property|P662|PubChem IDs}}
* [http://pubchem.ncbi.nlm.nih.gov PubChem homepage]
* [http://pubchem.ncbi.nlm.nih.gov/search/ PubChem searchpage]
* [http://pubchem.ncbi.nlm.nih.gov/help.html#faq PubChem FAQ]
* [http://pubchem.ncbi.nlm.nih.gov/help.html PubChem Help]
* [http://cheminfo.informatics.indiana.edu/PubChemSR/ PubChemSR Search Aid]
* [http://depth-first.com/articles/2007/09/26/pubchem-for-newbies/ PubChem for Newbies]

{{DEFAULTSORT:Pubchem}}
[[Category:Chemical databases]]
[[Category:Biological databases]]
[[Category:National Institutes of Health]]
[[Kategori:Kimia]]
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