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MetaPrint2D specifications

Information


Unique identifier OMICS_13836
Name MetaPrint2D
Interface Web user interface
Restrictions to use None
Input data SMILES string
Input format SMILES
License GNU General Public License version 3.0
Computer skills Basic
Stability No
Maintained No

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Publications for MetaPrint2D

MetaPrint2D in publications

 (10)
PMCID: 5883056
PMID: 29615704
DOI: 10.1038/s41598-018-23768-7

[…] (sgpt), and lactate dehydrogenase (ldh) enzymes when administered. these findings will be helpful to set dose-ranges. these studies were performed by using the admet predictortm, metadrugtm, metaprint2d, medchem designertm and topkat module of discovery studio molecular modeling software., identification and ranking of cellular pathways and biological processes which was most influenced […]

PMCID: 5575299
PMID: 28852076
DOI: 10.1038/s41598-017-10203-6

[…] for predicting drug metabolism are primarily based on human phase-i (hydrolysis, oxidation and reduction reactions) and phase-ii (conjugation reactions) metabolic processes, namely metasite, metaprint2d, admet predictor, metabolism module simulations plus (http://www.simulations-plus.com/), rs-webpredictor and fame. to our knowledge, there is no tool or computational approach available […]

PMCID: 5224990
PMID: 28072829
DOI: 10.1371/journal.pone.0169910

[…] ligand and structure modeling together to predict som and the fmo enzymes are recruited into their package recently []. there are also machine learning techniques being developed for predicting som. metaprint2d [] is a online tool that is based on training the accelrys metabolite database [] and then predicting som through counting occurrences of atomic fingerprints exhibiting as som or non-som […]

PMCID: 5498639
PMID: 27896627
DOI: 10.1007/s11307-016-1028-8

[…] was slowly metabolized in vivo, as approximately 70% of n-[11c]methyl-amd3465 was still intact 1 h after tracer injection. only one polar radioactive metabolite was detected in plasma (fig. a). metaprint2d software (cambridge) predicted that this metabolite of n-[11c]methyl-amd3465 was either formed by dealkylation at an amine group in the cyclam ring or hydroxylation of a secondary […]

PMCID: 5133775
PMID: 27792169
DOI: 10.3390/ijms17111748

[…] in vitro in order to test for possible aggregation. compounds 2–4 were similar to compounds that have previously been reported as aggregators with similarities of 90%, 93% and 87% respectively []., metaprint2d is a quick, productive, and precise predictor of metabolic sites and products of metabolism in small compounds, using circular fingerprints and substrate/product proportions. the atoms […]


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MetaPrint2D institution(s)
Safety Assessment, AstraZeneca Research & Development, Mölndal, Sweden; Department of Pharmaceutical Biosciences, Uppsala University, Uppsala, Sweden; Unilever Centre for Molecular Sciences Informatics, University Chemical Laboratory, Cambridge, UK
MetaPrint2D funding source(s)
This work was supported by AstraZeneca R&D; the Swedish VR (04X-05957); Uppsala University (KoF 07); Boeringer-Ingelheim and Unilever.

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