PubChem

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PubChem
Pubchemlogo.png
Nilalaman
Paglalarawan PubChem
Organismo Tao at iba pang hayop
Lapat
Sentro ng Pagsasaliksik NCBI
Pangunahing banggit PMID 15879180
Pag-abot
Download URL FTP
Gamit
Iba pa
Lisensiya Pampublikong domeyn

Ang PubChem ay isang database ng mga molecule pangkimika at ang kanilang aktibidad laban sa bayolohikal na pagsasanay o assay. Pinapanatili ng National Center for Biotechnology Information (NCBI) ang sistema, isang bahagi ng National Library of Medicine, na kung saan ay bahagi ng National Institutes of Health (NIH) ng Estados Unidos. Maaaring makita ang PubChem nang libre gamit ang web user interface. Maaaring libreng madownload ang milyong estruktura at paglalarawan ng mga kompuwesto gamit angFTP. Naglalaman ang PubChem ng mga paglalarawan ng kompuwesto at mga maliliit na molecule na may 1000 atom at 1000 bond. Humigit kumulang 80 database ang umaambag sa database ng PubChem.[1]

Databases[baguhin | baguhin ang batayan]

Naglalaman ang PubChem ng tatlong daynamikong lumalagong pangunahing database. Batay noong Setyembre 29, 2014:

  • Kompuwesto, 82.6 milyong tala [2] (hanggang 54 milyong tala noong Setyembre 2014), na naglalaman ng puro at nailarawang kompuwestong kemikal.[3]
  • Substance, 198 milyong tala [4] (hanggang 163 milyong tala noong Setyembre 2014[5]), na naglalaman ng mga halo o mixture, katas, salimuot at hindi pa nailalarawang subtance.
  • BioAssay, na nagreresulta sa bioactivity mula 1.1 milyon[6] (hanggang 6000 noong Setyembre2014[7])

Kasaysayan[baguhin | baguhin ang batayan]

Nailabas ang PubChem noong 2004.[8]

Mga kampo ng database[baguhin | baguhin ang batayan]


Bilang Pangkilala
Identification number in current database [UID]
Substance identification number [SID]
Compound identification number [CID]
BioAssay identification number [BAID], [AID]

Pangkalahatan
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]

Substance properties
Substance synonyms [SYNO]
IUPAC name [UPAC], [IUPAC]
International Chemical Identifier (InChI) [INCHI]
Molecular weight [MW], [MWT], [MOLWT]
Chemical elements [ELMT], [EL]
Non-Hydrogen atoms [HAC], [HACNT]
Isotope count [IAC], [IACNT]
Total formal charge [TFC], [CHG], [CHRG]
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[9] [XLGP], [LOGP]

Compound properties
Compound synonyms [CSYN], [CSYNO]
Component count [CC], [CCNT]
Covalent unit (molecule) count [CUC], [CUCNT]
Total bioactivity count [TAC]

Talababa[baguhin | baguhin ang batayan]

  1. "PubChem Source Information". The PubChem Project. USA: National Center for Biotechnology Information. http://pubchem.ncbi.nlm.nih.gov/sources/sources.cgi. 
  2. "Search Results for all compounds". http://www.ncbi.nlm.nih.gov/pccompound?term=all%5Bfilt%5D&cmd=search. Hinango noong 28 January 2016. 
  3. "all[filt] - PubChem Compound Results". The PubChem Project. USA: National Center for Biotechnology Information. http://www.ncbi.nlm.nih.gov/sites/entrez?term=all%5Bfilt%5D&cmd=search&db=pccompound. Hinango noong 7 January 2011. 
  4. "all[filt] - PubChem Substance Results". The PubChem Project. USA: National Center for Biotechnology Information. http://www.ncbi.nlm.nih.gov/sites/entrez?term=all%5Bfilt%5D&cmd=search&db=pcsubstance. Hinango noong 28 January 2016. 
  5. "all[filt] - PubChem Substance Results". The PubChem Project. USA: National Center for Biotechnology Information. http://www.ncbi.nlm.nih.gov/sites/entrez?term=all%5Bfilt%5D&cmd=search&db=pcsubstance. Hinango noong 7 January 2011. 
  6. "all[filt] - PubChem BioAssay Results". The PubChem Project. USA: National Center for Biotechnology Information. http://www.ncbi.nlm.nih.gov/sites/entrez?term=all%5Bfilt%5D&cmd=search&db=pcassay. Hinango noong 28 January 2016. 
  7. "all[filt] - PubChem BioAssay Results". The PubChem Project. USA: National Center for Biotechnology Information. http://www.ncbi.nlm.nih.gov/sites/entrez?term=all%5Bfilt%5D&cmd=search&db=pcassay. Hinango noong 7 January 2011. 
  8. "About PubChem". https://pubchem.ncbi.nlm.nih.gov/about.html. Hinango noong 3 May 2014. 
  9. Cheng T (Nov 2007). "Computation of octanol-water partition coefficients by guiding an additive model with knowledge". Journal of Chemical Information and Modeling 47 (6): 2140–2148. doi:10.1021/ci700257y. PMID 17985865. 

Mga kawing panlabas[baguhin | baguhin ang batayan]

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