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PubChem

Address 4 ) hnpVAMtKhem.ncb.nim.n1h.411v/ Check 1 AutoLnk AutoFfl Options [Pg.206]

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Structures and BioAssay data from MTDP (Molecular Targets Development [Pg.206]

TT PubCliem Substance Search deposited chemical substance records using U names, synonyms or keywords. Links to biological property information and depositor web sites are provided. [Pg.206]

Structure Search Search PubChem s Compound database using a chemical structure as the query, structures may be sketched or specified by SMILES, MOL hies, or other formats. [Pg.206]

Descriptors used to characterize molecules in QSAR studies should be as independent of each other (orthogonal) as possible. When using correlated parameters there is an increased danger of obtaining non-predictive, chance correlation [56]. To examine the correlation between PSA (calculated according to the fragment-based protocol [10]) and other descriptors, we studied a collection of 7010 bioactive molecules from the PubChem database [57]. In addition to PSA, the following parameters were used ... [Pg.121]

PubChem provides information on the biological activities of small molecules. [Pg.460]

It is a component of the NIH s Molecular Libraries Roadmap Initiative, http // pubchem.ncbi.nlm.nih.gov. [Pg.460]

PubChem is a comprehensive, publicly accessible database developed by the National Center for Biotechnology Information at the National Library of Medicine... [Pg.407]

Li Q, Cheng T, Wang Y et al (2010) PubChem as a public resource for drug discovery. Drug Discov Today 15 1052-1057... [Pg.161]

Figure 13.1 hERG compound data obtained from PubChem BioAssay AID 376. Upper line Conventional hERG blockers. Lower line Atypical hERG blockers which do not contain the conventional pharmacophore of a basic nitrogen, decorated by a set of lipophilic rings, (also see Chapter 16). [Pg.299]

PubChem Large diverse collec- Screening Mostly yes. [Pg.312]

Human Protein Reference Database http //www.hprd.org/protein PubChem - Chemical structures of small organic molecules and information on their biological activities http //pubchem.ncbi.nlm.nih.gov Search within the archive of websites http //www.archive.org... [Pg.246]

The molecular weight calculater bottun or PubChem bottun shows the information of specific ligands. [Pg.51]

Pubchem http //www.ncbi.nlm.nih.gov/ sites/entrez cmd=search db= pccompoimd term=all[filt]. [Pg.275]

PubChem pubchem.ncbi.nlm.nih. gov Large database of high-throughput in vitro test data and chemical structures on several million chemicals... [Pg.33]

NCBI. PubChem, 2008 http //puhchem. nchi.nlm.nih.gov/ (last accessed 8 August 2008). [Pg.45]

Figure 8.1 Example structure taken from the PubChem compound database) IUPAC name 4- (2S)-2-acetamido-2-[[(2S)-10-carbamoyl-9-(cyclohexylmethoxy)-2-bicyclo[5.4.0]undeca-7,9,11-trienyl]carbamoyl]ethyl -2-formylbenzoic acid, PubChem CID 9959891. Figure 8.1 Example structure taken from the PubChem compound database) IUPAC name 4- (2S)-2-acetamido-2-[[(2S)-10-carbamoyl-9-(cyclohexylmethoxy)-2-bicyclo[5.4.0]undeca-7,9,11-trienyl]carbamoyl]ethyl -2-formylbenzoic acid, PubChem CID 9959891.
Figure 8.5 Maximum Common Substructure of two molecules (MCS, drawn in bold). The structure on the left is the example structure from Figure 8.1. The structure on the right is vanillyl-N-nonylamide, IUPAC name N-[(4-hydroxy-3-methoxy-phenyl)methyl]nonanamide, PubChem CID 2998. Figure 8.5 Maximum Common Substructure of two molecules (MCS, drawn in bold). The structure on the left is the example structure from Figure 8.1. The structure on the right is vanillyl-N-nonylamide, IUPAC name N-[(4-hydroxy-3-methoxy-phenyl)methyl]nonanamide, PubChem CID 2998.
Find chemical structures of small organic molecules and information on their biological activities in the three new Entrez PubChem databases Compound, Substance, and SioAssay. Try PubChem Structure Search" to query the databases with a structure. More... [Pg.495]

D Domains PubChem BioAssay PubChem Compound PubChem Substance Gene LocusLink UniGene HomoloGene... [Pg.498]

Complements open sources of data such as PubChem. [Pg.116]

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