ChemGPS-NP statistics

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Citations per year

Number of citations per year for the bioinformatics software tool ChemGPS-NP
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Protocols

ChemGPS-NP specifications

Information


Unique identifier OMICS_22397
Name ChemGPS-NP
Alternative names ChemGPS-NP Web, ChemGPS
Interface Web user interface
Restrictions to use None
Programming languages Perl
Computer skills Basic
Stability Stable
Maintained Yes

Maintainers


  • person_outline Josefin Rosen
  • person_outline ChemGPS-NP Team

Publications for ChemGPS-NP

ChemGPS-NP citations

 (16)
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Scaffold hopping from (5 hydroxymethyl) isophthalates to multisubstituted pyrimidines diminishes binding affinity to the C1 domain of protein kinase C

2018
PLoS One
PMCID: 5895059
PMID: 29641588
DOI: 10.1371/journal.pone.0195668
call_split See protocol

[…] All the structures included in the 3D-plot were converted into SMILES using ChemDraw Professional 16.0.0.82 and uploaded to the ChemGPS-NPWeb tool (http://chemgps.bmc.uu.se) []. The resulting coordinates were plotted using Grapher 2.5 distributed together with MacOS X. All the pyrimidines reported in this article were included […]

library_books

Briaviolides K–N, New Briarane Type Diterpenoids from Cultured Octocoral Briareum violaceum

2018
Mar Drugs
PMCID: 5867619
PMID: 29495481
DOI: 10.3390/md16030075

[…] ChemGPS-NP (http://chemgps.bmc.uu.se), a tool for navigation in biologically-relevant chemical space, was employed in this study. The tool contains eight principal components (PCs) that consider data […]

library_books

ChemMaps: Towards an approach for visualizing the chemical space based on adaptive satellite compounds

2017
F1000Res
PMCID: 5538041
PMID: 28794856
DOI: 10.5256/f1000research.13086.r24274

[…] s, or methods different from PCA, such as multidimensional-scaling and neural networks , .In representation of the chemical space based on PCA there have been “chemical satellite” approaches, such as ChemGPS, which select satellites molecules that might not be included in the database to visualize, but have extreme features that place them as outliers, with the intention to reach as much of the ch […]

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Anti allergic Hydroxy Fatty Acids from Typhonium blumei Explored through ChemGPS NP

2017
Front Pharmacol
PMCID: 5474496
PMID: 28674495
DOI: 10.3389/fphar.2017.00356
call_split See protocol

[…] ChemGPS-NP (http://chemgps.bmc.uu.se) is principal component analysis (PCA)-based model that serves as a tool for navigation in biologically relevant chemical space. It is composed of eight principal […]

library_books

Natural products modulating the hERG channel: heartaches and hope† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7np00014f

2017
PMCID: 5708533
PMID: 28497823
DOI: 10.1039/c7np00014f

[…] general predestined for testing. However, even for alkaloids the potency of hERG channel blockage can vary considerably within closely related compounds. A straightforward chemical space analysis via ChemGPS which positions compounds per size, aromaticity, and lipophilicity, is unable to separate clear clusters of blockers and non-blockers, showing compounds of all categories spread in the chemica […]

library_books

Anti Dengue Virus Constituents from Formosan Zoanthid Palythoa mutuki

2016
Mar Drugs
PMCID: 4999912
PMID: 27517937
DOI: 10.3390/md14080151

[…] 8 limonoids, and 12 non-peptidic compounds), 2 positive control compounds, and peridinin. The structures of all compounds were converted to line notations (SMILES). The SMILES data were submitted to ChemGPS–NPweb (http://chemgps.bmc.uu.se) for mapping chemical space. The results were plotted with 3D grapher 1.21 (RomanLab software, Vancouver, BC, Canada). […]


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ChemGPS-NP institution(s)
Division of Pharmacognosy, Department of Medicinal Chemistry, Uppsala University, Uppsala, Sweden; IT-/Computing Department, Uppsala, Sweden; DECS Global Compound Sciences, AstraZeneca R&D, Molndal, Sweden; Pharmnovo Inc., Sahlgrenska Science Park, Gothenburg, Sweden

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